Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008505

Phytochemical name: Indole-3-acetic acid

Synonymous chemical names:
indole-3-acetic acid, indole acetic acid, Indoleacetic acid, indoleacetic acid

External chemical identifiers:
CID:CID_802, ChEMBL:CHEMBL82411, ChEBI:CHEBI:16411, ZINC:ZINC000000083860, FDASRS:6U1S09C61L, SureChEMBL:SCHEMBL26344, MolPort-000-145-707

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Chemical structure information

SMILES:
OC(=O)Cc1c[nH]c2c1cccc2

InChI:
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)

InChIKey:
SEOVTRFCIGRIMH-UHFFFAOYSA-N

DeepSMILES:
OC=O)Ccc[nH]cc5cccc6

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

Link to spectral information:
MSBNK-Keio_Univ-KO003215, MSBNK-Keio_Univ-KO003216, MSBNK-LCSB-LU019051, MSBNK-LCSB-LU019052, MSBNK-LCSB-LU019053, MSBNK-LCSB-LU019054, MSBNK-LCSB-LU019055, MSBNK-LCSB-LU019056, MSBNK-RIKEN-PR010197, MSBNK-RIKEN_ReSpect-PS025501, MSBNK-RIKEN-PR020128, MSBNK-RIKEN-PR100148, MSBNK-RIKEN-PR100149, MSBNK-RIKEN-PR100570, MSBNK-Keio_Univ-KO003214, MSBNK-RIKEN_ReSpect-PS025502, MSBNK-RIKEN_ReSpect-PS025503, MSBNK-RIKEN_ReSpect-PS025504, MSBNK-RIKEN_ReSpect-PS025505, MSBNK-RIKEN-PR010198, MSBNK-Keio_Univ-KO003213, MSBNK-BGC_Munich-RP016601, MSBNK-Keio_Univ-KO001230, MSBNK-Athens_Univ-AU279601, MSBNK-Athens_Univ-AU279603, MSBNK-Athens_Univ-AU279604, MSBNK-Athens_Univ-AU279605, MSBNK-Keio_Univ-KO003212, MSBNK-BGC_Munich-RP016602, MSBNK-BGC_Munich-RP016603, MSBNK-BGC_Munich-RP016611, MSBNK-BGC_Munich-RP016612, MSBNK-Athens_Univ-AU279606, MSBNK-IPB_Halle-PB000510, MSBNK-IPB_Halle-PB000511, MSBNK-IPB_Halle-PB000512, MSBNK-IPB_Halle-PB000513, MSBNK-IPB_Halle-PB000514, MSBNK-Keio_Univ-KO001226, MSBNK-Keio_Univ-KO001227, MSBNK-Keio_Univ-KO001228, MSBNK-Keio_Univ-KO001229, MSBNK-Fac_Eng_Univ_Tokyo-JP001408

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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: Indolyl carboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: -0.105

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Chemical structure download