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

Systemtic Name: 1-[4-(4-chlorophenyl)carbonyl-3-methyl-piperazin-1-yl]-5-[[5-(phenylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one Openeye Name: 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-chlorobenzoyl)-3-methyl-piperazin-1-yl]pentan-1-one CAS Name: 1-[4-[(4-chlorophenyl)-oxomethyl]-3-methyl-1-piperazinyl]-5-[[5-(phenylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]thio]-1-pentanone IUPAC Name: 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one Traditional Name: 5-[(5-benzyl-[1,2,4]triazin[5,6-b]indol-3-yl)thio]-1-[4-(4-chlorobenzoyl)-3-methyl-piperazino]pentan-1-one Formula: C33H33ClN6O2S MolecularWeight: 613.17212

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1C(=O)C2=CC=C(C=C2)Cl)C(=O)CCCCSC3=NC4=C(C5=CC=CC=C5N4CC6=CC=CC=C6)N=N3

Isomeric SMILES

CC1CN(CCN1C(=O)C2=CC=C(C=C2)Cl)C(=O)CCCCSC3=NC4=C(C5=CC=CC=C5N4CC6=CC=CC=C6)N=N3

InChI

InChI=1S/C33H33ClN6O2S/c1-23-21-38(18-19-39(23)32(42)25-14-16-26(34)17-15-25)29(41)13-7-8-20-43-33-35-31-30(36-37-33)27-11-5-6-12-28(27)40(31)22-24-9-3-2-4-10-24/h2-6,9-12,14-17,23H,7-8,13,18-22H2,1H3