Summary

IMPPAT Phytochemical identifier: IMPHY011555

Phytochemical name: Indole-3-acetic acid

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

External chemical identifiers:
CID:802, ChEMBL:CHEMBL82411, 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

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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