Summary

IMPPAT Phytochemical identifier: IMPHY002590

Phytochemical name: 1H-Indole-3-ethanamine, 7-chloro-

Synonymous chemical names:
7-chlorotryptamine

External chemical identifiers:
CID:145709, ChEMBL:CHEMBL3330643, ZINC:ZINC000006093913, SureChEMBL:SCHEMBL2535159

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Chemical structure information

SMILES:
NCCc1c[nH]c2c1cccc2Cl

InChI:
InChI=1S/C10H11ClN2/c11-9-3-1-2-8-7(4-5-12)6-13-10(8)9/h1-3,6,13H,4-5,12H2

InChIKey:
QKRNGBURTLCWBQ-UHFFFAOYSA-N

DeepSMILES:
NCCcc[nH]cc5cccc6Cl

Functional groups:
CN, cCl, 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: Tryptamines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: -0.404

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Chemical structure download