(S)-2,3-dihydro-1H-indole-2-carboxylic acid (CED0044697)

Record Information

Version

1.0

Creation Date

2016-06-03 12:37:46 UTC

Update Date

2026-03-26 22:54:29 UTC

SynCED ID

CED0044697

Secondary Accession Numbers

CHEM044854

Identification

Common Name

(S)-2,3-dihydro-1H-indole-2-carboxylic acid

Class

Small Molecule

Description

(S)-2,3-dihydro-1H-indole-2-carboxylic acid is an organoheterocyclic compound with the formula C9H9NO2 and an average molecular weight of 163.18 g/mol. (S)-2,3-dihydro-1H-indole-2-carboxylic acid belongs to the indolecarboxylic acids and derivatives, a subclass of indoles and derivatives within the organic compounds. This compound has been identified in drinking water and water supply sources. Based on these records, the documented route of exposure is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₉H₉NO₂

Average Molecular Mass

163.176 g/mol

Monoisotopic Mass

163.063 g/mol

CAS Registry Number

79815-20-6

IUPAC Name

(2S)-2,3-dihydro-1H-indole-2-carboxylic acid

Traditional Name

(2S)-2,3-dihydro-1H-indole-2-carboxylic acid

SMILES

[H][C@]1(CC2=CC=CC=C2N1)C(O)=O

InChI Identifier

InChI=1S/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12)/t8-/m0/s1

InChI Key

QNRXNRGSOJZINA-QMMMGPOBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolecarboxylic acids. Indolecarboxylic acids are compounds containing a carboxylic acid group linked to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxylic acids

Alternative Parents

Substituents

Indolecarboxylic acid
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Dihydroindole
Secondary aliphatic/aromatic amine
Aralkylamine
Benzenoid
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Secondary amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Amine
Organonitrogen compound
Organooxygen compound
Organopnictogen 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

Not Available

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

Property	Value	Source
Water Solubility	3.99 g/L	ALOGPS
logP	1.01	ALOGPS
logP	0.67	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.33	ChemAxon
pKa (Strongest Basic)	4.71	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	45.39 m³·mol⁻¹	ChemAxon
Polarizability	16.51 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03dj-0900000000-ca2ac606f6bb906f5c15	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-2900000000-580e3d1b4cca37ae3413	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ftf-9600000000-104fac812303f791d0a1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-9470d649067af5108a56	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02t9-0900000000-c6bc62ae3901ad7dd6dc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-2900000000-53ba36538be086454351	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1901.0 Log mg/kg [1100:3400]	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

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	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

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	Major prion protein	P04273	Mesocricetus auratus	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.281 Low confidence Statistical Significance 5.70e-04 Supporting Reference Compounds 1 E-value 4.43741
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 7	P35236	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.364 Statistical Significance 0.0118 Supporting Reference Compounds 130 E-value 91.5507
Click to view 3D structure	Heat shock 70 kDa protein 1A	P0DMV8	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.364 Statistical Significance 1.10e-04 Supporting Reference Compounds 19 E-value 0.856341
Click to view 3D structure	Palmitoleoyl-protein carboxylesterase NOTUM	Q8R116	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.273 Low confidence Statistical Significance 4.60e-04 Supporting Reference Compounds 1 E-value 3.58106
Click to view 3D structure	SPRY domain-containing SOCS box protein 2	O88838	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.273 Low confidence Statistical Significance 8.70e-04 Supporting Reference Compounds 1 E-value 6.77288
Click to view 3D structure	Stromelysin-1	P08254	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.41 Statistical Significance 0.0632 Supporting Reference Compounds 200 E-value 492.007
Click to view 3D structure	Angiotensin-converting enzyme	P12821	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.388 Statistical Significance 0.0374 Supporting Reference Compounds 46 E-value 290.923
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.41 Statistical Significance 0.0959 Supporting Reference Compounds 292 E-value 746.885
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.275 Low confidence Statistical Significance 0.0634 Supporting Reference Compounds 207 E-value 493.486
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.264 Low confidence Statistical Significance 0.2438 Supporting Reference Compounds 955 E-value 1898.04
Click to view 3D structure	Neprilysin	P08473	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.388 Statistical Significance 0.0321 Supporting Reference Compounds 51 E-value 250.13
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.293 Low confidence Statistical Significance 0.1009 Supporting Reference Compounds 332 E-value 785.81
Click to view 3D structure	Vesicular acetylcholine transporter	Q16572	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.298 Low confidence Statistical Significance 0.01 Supporting Reference Compounds 23 E-value 78.0049
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.264 Low confidence Statistical Significance 0.25 Supporting Reference Compounds 823 E-value 1946.0
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.298 Low confidence Statistical Significance 0.1095 Supporting Reference Compounds 229 E-value 852.371
Click to view 3D structure	Disintegrin and metalloproteinase domain-containing protein 17	P78536	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.41 Statistical Significance 0.0681 Supporting Reference Compounds 166 E-value 529.997
Click to view 3D structure	Dual specificity protein phosphatase 6	Q64346	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.261 Low confidence Statistical Significance 0.0031 Supporting Reference Compounds 53 E-value 24.4447
Click to view 3D structure	Protein Tat	P04608	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.26 Low confidence Statistical Significance 0.0175 Supporting Reference Compounds 108 E-value 136.236
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.293 Low confidence Statistical Significance 0.1628 Supporting Reference Compounds 472 E-value 1267.46
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.264 Low confidence Statistical Significance 0.245 Supporting Reference Compounds 686 E-value 1907.31
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.264 Low confidence Statistical Significance 0.3674 Supporting Reference Compounds 793 E-value 2860.26
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.26 Low confidence Statistical Significance 0.2883 Supporting Reference Compounds 553 E-value 2244.32
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.264 Low confidence Statistical Significance 0.5484 Supporting Reference Compounds 1245 E-value 4269.17
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.264 Low confidence Statistical Significance 0.2182 Supporting Reference Compounds 507 E-value 1698.59
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.263 Low confidence Statistical Significance 0.2216 Supporting Reference Compounds 593 E-value 1724.91