Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004765

Phytochemical name: Brassilexin

Synonymous chemical names:
Brassilexin, 8h-isothiazolo[5,4-b]indole, brassilexin

External chemical identifiers:
CID:CID_135413564

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Chemical structure information

SMILES:
c1ccc2c(c1)c1cnsc1[nH]2

InChI:
InChI=1S/C9H6N2S/c1-2-4-8-6(3-1)7-5-10-12-9(7)11-8/h1-5,11H

InChIKey:
NHMBEDDKDVIBQD-UHFFFAOYSA-N

DeepSMILES:
cccccc6)ccnsc5[nH]8

Functional groups:
cnsc, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)[nH]c1sncc12

Scaffold Graph/Node level:
C1CCC2C(C1)NC1SNCC12

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC12

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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: Carboline alkaloids

NP-Likeness score: -0.599

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Chemical structure download