Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014192

Phytochemical name: Indole-3-carboxylic acid

Synonymous chemical names:
1h-indole-3-carboxylic acid

External chemical identifiers:
CID:CID_69867, ChEMBL:CHEMBL387527, ChEBI:CHEBI:24809, ZINC:ZINC000000158741, FDASRS:59711R38B0, SureChEMBL:SCHEMBL64182, MolPort-000-142-458

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Chemical structure information

SMILES:
OC(=O)c1c[nH]c2c1cccc2

InChI:
InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)

InChIKey:
KMAKOBLIOCQGJP-UHFFFAOYSA-N

DeepSMILES:
OC=O)cc[nH]cc5cccc6

Functional groups:
cC(=O)O, c[nH]c

Link to spectral information:
MSBNK-RIKEN-PR100988, MSBNK-MPI_for_Chemical_Ecology-CE000132, MSBNK-RIKEN-PR101045, MSBNK-MPI_for_Chemical_Ecology-CE000131, MSBNK-RIKEN_ReSpect-PS109102, MSBNK-RIKEN_ReSpect-PS109107, MSBNK-RIKEN_ReSpect-PS109108, MSBNK-RIKEN_ReSpect-PS109101, MSBNK-RIKEN_ReSpect-PS109109, MSBNK-MPI_for_Chemical_Ecology-CE000129, MSBNK-MPI_for_Chemical_Ecology-CE000128, MSBNK-IPB_Halle-PB005787, MSBNK-IPB_Halle-PB005786, MSBNK-IPB_Halle-PB005785, MSBNK-IPB_Halle-PB000618, MSBNK-IPB_Halle-PB000617, MSBNK-IPB_Halle-PB000616, MSBNK-IPB_Halle-PB000615, MSBNK-MPI_for_Chemical_Ecology-CE000130

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2[nH]ccc2c1

Scaffold Graph/Node level:
C1CCC2NCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Indolecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: -0.102

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Chemical structure download