Summary

IMPPAT Phytochemical identifier: IMPHY006650

Phytochemical name: Tepirindole

Synonymous chemical names:
tepurindiol

External chemical identifiers:
CID:68915, ChEMBL:CHEMBL2105413, FDASRS:X235XX30GK, SureChEMBL:SCHEMBL635174

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Chemical structure information

SMILES:
CCCN1CCC(=CC1)c1c[nH]c2c1cc(Cl)cc2

InChI:
InChI=1S/C16H19ClN2/c1-2-7-19-8-5-12(6-9-19)15-11-18-16-4-3-13(17)10-14(15)16/h3-5,10-11,18H,2,6-9H2,1H3

InChIKey:
ZRCUMOBNOPSLKM-UHFFFAOYSA-N

DeepSMILES:
CCCNCCC=CC6))cc[nH]cc5ccCl)cc6

Functional groups:
CN(C)C, cC(C)=CC, cCl, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C(c2c[nH]c3ccccc23)CCNC1

Scaffold Graph/Node level:
C1CCC2C(C1)NCC2C1CCNCC1

Scaffold Graph level:
C1CCC(C2CCC3CCCCC32)CC1

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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: -0.923

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Chemical structure download