Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017264

Phytochemical name: Indole-3-butyric acid

Synonymous chemical names:
indole-3-butyric acid

External chemical identifiers:
CID:CID_8617, ChEMBL:CHEMBL582878, ChEBI:CHEBI:33070, ZINC:ZINC000000057378, FDASRS:061SKE27JP, SureChEMBL:SCHEMBL35884, MolPort-000-146-241

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Chemical structure information

SMILES:
OC(=O)CCCc1c[nH]c2c1cccc2

InChI:
InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)

InChIKey:
JTEDVYBZBROSJT-UHFFFAOYSA-N

DeepSMILES:
OC=O)CCCcc[nH]cc5cccc6

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

Link to spectral information:
MSBNK-LCSB-LU092756, MSBNK-LCSB-LU092755, MSBNK-LCSB-LU092754, MSBNK-LCSB-LU092753, MSBNK-LCSB-LU092752, MSBNK-LCSB-LU092751, MSBNK-Keio_Univ-KO003210, MSBNK-Keio_Univ-KO003211, MSBNK-Keio_Univ-KO003208, MSBNK-Keio_Univ-KO003207, MSBNK-Keio_Univ-KO001220, MSBNK-Keio_Univ-KO001219, MSBNK-Keio_Univ-KO001218, MSBNK-Keio_Univ-KO001217, MSBNK-Keio_Univ-KO001216, MSBNK-Keio_Univ-KO003209

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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: Indoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: 0.118

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Chemical structure download