Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004861

Phytochemical name: 3-Indoleacetonitrile

Synonymous chemical names:
3-indolylacetonitrile, indolacetonitrite, 3-indoleacetonitrile, indole acetonitrile, indole-3-acetonitrile

External chemical identifiers:
CID:CID_351795, ChEMBL:CHEMBL1812654, ChEBI:CHEBI:17566, ZINC:ZINC000000163492, FDASRS:AG97OFW8JW, SureChEMBL:SCHEMBL149254, MolPort-001-759-332

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Chemical structure information

SMILES:
N#CCc1c[nH]c2c1cccc2

InChI:
InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2

InChIKey:
DMCPFOBLJMLSNX-UHFFFAOYSA-N

DeepSMILES:
N#CCcc[nH]cc5cccc6

Functional groups:
CC#N, c[nH]c

Link to spectral information:
MSBNK-Keio_Univ-KO003204, MSBNK-RIKEN_ReSpect-PS008101, MSBNK-RIKEN-PR100050, MSBNK-RIKEN-PR100049, MSBNK-RIKEN-PR010109, MSBNK-Keio_Univ-KO003206, MSBNK-Keio_Univ-KO003205, MSBNK-Keio_Univ-KO003203, MSBNK-Keio_Univ-KO001206, MSBNK-Keio_Univ-KO001210, MSBNK-Keio_Univ-KO001209, MSBNK-Keio_Univ-KO001208, MSBNK-Keio_Univ-KO001207, MSBNK-IPB_Halle-PB006046, MSBNK-IPB_Halle-PB006044, MSBNK-Keio_Univ-KO003202, MSBNK-IPB_Halle-PB006045

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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: Amino acids and Peptides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: -0.359

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Chemical structure download