1-[4-(4-ethylphenyl)carbonyl-3-methyl-piperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one

Systemtic Name: 1-[4-(4-ethylphenyl)carbonyl-3-methyl-piperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one Openeye Name: 1-[4-(4-ethylbenzoyl)-3-methyl-piperazin-1-yl]-5-[[5-(m-tolylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one CAS Name: 1-[4-[(4-ethylphenyl)-oxomethyl]-3-methyl-1-piperazinyl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]thio]-1-pentanone IUPAC Name: 1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one Traditional Name: 1-[4-(4-ethylbenzoyl)-3-methyl-piperazino]-5-[[5-(3-methylbenzyl)-[1,2,4]triazin[5,6-b]indol-3-yl]thio]pentan-1-one Formula: C36H40N6O2S MolecularWeight: 620.8068

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(=O)N2CCN(CC2C)C(=O)CCCCSC3=NC4=C(C5=CC=CC=C5N4CC6=CC=CC(=C6)C)N=N3

Isomeric SMILES

CCC1=CC=C(C=C1)C(=O)N2CCN(CC2C)C(=O)CCCCSC3=NC4=C(C5=CC=CC=C5N4CC6=CC=CC(=C6)C)N=N3

InChI

InChI=1S/C36H40N6O2S/c1-4-27-15-17-29(18-16-27)35(44)41-20-19-40(23-26(41)3)32(43)14-7-8-21-45-36-37-34-33(38-39-36)30-12-5-6-13-31(30)42(34)24-28-11-9-10-25(2)22-28/h5-6,9-13,15-18,22,26H,4,7-8,14,19-21,23-24H2,1-3H3