Summary

IMPPAT Phytochemical identifier: IMPHY001169

Phytochemical name: 1-Isobutyl-2-tosyl-1,2,3,4-tetrahydro-beta-carboline-3beta-carboxamide

Synonymous chemical names:
1-isobutyl-1,2,3,4-tetrahydro-beta-carboline

External chemical identifiers:
CID:101986336

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Chemical structure information

SMILES:
Cc1ccc(cc1)S(=O)(=O)N1[C@H](Cc2c(C1CC(C)C)[nH]c1c2cccc1)C(=O)N

InChI:
InChI=1S/C23H27N3O3S/c1-14(2)12-20-22-18(17-6-4-5-7-19(17)25-22)13-21(23(24)27)26(20)30(28,29)16-10-8-15(3)9-11-16/h4-11,14,20-21,25H,12-13H2,1-3H3,(H2,24,27)/t20?,21-/m1/s1

InChIKey:
KRNKTFFQJBRAQZ-BPGUCPLFSA-N

DeepSMILES:
Ccccccc6))S=O)=O)N[C@H]CccC6CCC)C))))[nH]cc5cccc6))))))))))C=O)N

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=S(=O)(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1

Scaffold Graph/Node level:
OS(O)(C1CCCCC1)N1CCC2C(C1)NC1CCCCC12

Scaffold Graph level:
CC(C)(C1CCCCC1)C1CCC2C(CC3CCCCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Harmala alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: -0.413

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Chemical structure download