(2E)-3-(1H-Indol-2-yl)prop-2-enoic acid (CED0163584)

Record Information

Version

1.0

Creation Date

2026-04-03 00:23:32 UTC

Update Date

2026-04-03 00:23:32 UTC

SynCED ID

CED0163584

Secondary Accession Numbers

CHEM059319

Identification

Common Name

(2E)-3-(1H-Indol-2-yl)prop-2-enoic acid

Class

Small Molecule

Description

(2E)-3-(1H-Indol-2-yl)prop-2-enoic acid belongs to the indoles, a subclass of indoles and derivatives within the organic compounds. This organoheterocyclic compound has the chemical formula C11H9N1O2 and an average molecular weight of 187.20 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Indoleacrylic acid	ChEBI
2-Indolylacrylic acid	ChEBI
3-(2-Indolyl)acrylic acid	ChEBI
Indole-2-acrylic acid	ChEBI
trans-2-Indoleacrylic acid	ChEBI
2-Indoleacrylate	Generator
2-Indolylacrylate	Generator
3-(2-Indolyl)acrylate	Generator
Indole-2-acrylate	Generator
trans-2-Indoleacrylate	Generator
Indoleacrylate	Generator
(e)-3-(indol-2-yl)Acrylate	HMDB
3-Indoleacrylate	HMDB
3-Indoleacrylic acid	HMDB
Indoleacrylic acid	ChEBI

Chemical Formula

C₁₁H₉N₁O₂

Average Molecular Mass

187.198 g/mol

Monoisotopic Mass

187.063 g/mol

CAS Registry Number

143618-94-4

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

OC(=O)\C=C\C1=CC2=CC=CC=C2N1

InChI Identifier

InChI=1S/C11H9NO2/c13-11(14)6-5-9-7-8-3-1-2-4-10(8)12-9/h1-7,12H,(H,13,14)/b6-5+

InChI Key

SXOUIMVOMIGLHO-AATRIKPKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

aryl hydrocarbon receptor agonist (PMC10182712 )?

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0006-1900000000-5bea0c7cc28fbf16cc9b	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00dl-8930000000-dd31397a073d8d298f0b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-0900000000-1e4da4a40a13dc3040ce	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-02tc-0900000000-185cb8e2bf411f93c23f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014l-9700000000-db32fca92b926fe968e8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-f69f85afb3ba3821b065	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dl-0900000000-49227cba19b681b92792	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002f-4900000000-c34f2b3621590f6fe3df	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-04cbdafbbbb963000ee9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ku-0900000000-89a52e5e9945e195469d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014l-0900000000-dceb7d5d8c109f075486	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2418.0 Log mg/kg [1400:4300]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference
Mental Health	Associated With?	Not Available	Not Available	PMC10159860

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000544	Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.	Food, food processing & cookware	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Platelet-derived growth factor receptor beta	P09619	Humans	Predicted (SEA)	Prediction Confidence Score 0.356 Applicability Domain 0.405 Statistical Significance 0.0285 Supporting Reference Compounds 597 E-value 222.26
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	Prediction Confidence Score 0.354 Applicability Domain 0.405 Statistical Significance 0.0417 Supporting Reference Compounds 1010 E-value 324.398
Click to view 3D structure	Platelet-derived growth factor receptor alpha	P16234	Humans	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.405 Statistical Significance 0.0295 Supporting Reference Compounds 519 E-value 229.655
Click to view 3D structure	D-amino-acid oxidase	P14920	Humans	Predicted (SEA)	Prediction Confidence Score 0.343 Applicability Domain 0.514 Statistical Significance 3.90e-04 Supporting Reference Compounds 32 E-value 3.03612
Click to view 3D structure	Sortase A	Q8CM62	Streptococcus mutans	Predicted (SEA)	Prediction Confidence Score 0.342 Applicability Domain 0.342 Statistical Significance 9.90e-04 Supporting Reference Compounds 1 E-value 7.70707
Click to view 3D structure	D-aspartate oxidase	Q99489	Humans	Predicted (SEA)	Prediction Confidence Score 0.328 Applicability Domain 0.514 Statistical Significance 5.00e-05 Supporting Reference Compounds 7 E-value 0.389246
Click to view 3D structure	D-amino-acid oxidase	P00371	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.319 Applicability Domain 0.514 Statistical Significance 6.00e-05 Supporting Reference Compounds 15 E-value 0.467095
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.359 Statistical Significance 0.0253 Supporting Reference Compounds 372 E-value 197.036
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.359 Statistical Significance 0.0328 Supporting Reference Compounds 472 E-value 255.657
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.359 Statistical Significance 0.0228 Supporting Reference Compounds 332 E-value 177.185
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.359 Statistical Significance 0.0276 Supporting Reference Compounds 407 E-value 214.864
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.313 Applicability Domain 0.359 Statistical Significance 0.0156 Supporting Reference Compounds 242 E-value 121.756
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.313 Applicability Domain 0.359 Statistical Significance 0.012 Supporting Reference Compounds 172 E-value 93.4191
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.313 Applicability Domain 0.359 Statistical Significance 0.0123 Supporting Reference Compounds 165 E-value 95.4431
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.311 Applicability Domain 0.359 Statistical Significance 0.0094 Supporting Reference Compounds 151 E-value 73.4897
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.342 Statistical Significance 0.0064 Supporting Reference Compounds 88 E-value 50.2127
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.342 Statistical Significance 0.1355 Supporting Reference Compounds 1538 E-value 1054.62
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.333 Statistical Significance 0.0572 Supporting Reference Compounds 793 E-value 445.453
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.342 Statistical Significance 0.0291 Supporting Reference Compounds 315 E-value 226.23
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.405 Statistical Significance 0.1138 Supporting Reference Compounds 1274 E-value 885.691
Click to view 3D structure	Prostaglandin E2 receptor EP3 subtype	P43115	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.34 Statistical Significance 0.0039 Supporting Reference Compounds 102 E-value 30.2055
Click to view 3D structure	Pyruvate kinase	Q6GG09	Staphylococcus aureus (strain MRSA252)	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.298 Low confidence Statistical Significance 4.50e-04 Supporting Reference Compounds 1 E-value 3.50322
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.359 Statistical Significance 0.0151 Supporting Reference Compounds 157 E-value 117.319
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.359 Statistical Significance 0.0545 Supporting Reference Compounds 400 E-value 424.2
Click to view 3D structure	Prostaglandin D2 receptor	Q13258	Humans	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.34 Statistical Significance 0.0046 Supporting Reference Compounds 81 E-value 35.4992
Click to view 3D structure	Aryl hydrocarbon receptor	P35869	Humans	Known	Not Available