2-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]sulfanyl-3-(2-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one

Systemtic Name: 2-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]sulfanyl-3-(2-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one Openeye Name: 2-[2-(azepan-1-yl)-2-oxo-ethyl]sulfanyl-3-(o-tolyl)-5H-pyrimido[5,4-b]indol-4-one CAS Name: 2-[[2-(1-azepanyl)-2-oxoethyl]thio]-3-(2-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one IUPAC Name: 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one Traditional Name: 2-[[2-(azepan-1-yl)-2-keto-ethyl]thio]-3-(o-tolyl)-5H-pyrimid[5,4-b]indol-4-one Formula: C25H26N4O2S MolecularWeight: 446.56454

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2C(=O)C3=C(C4=CC=CC=C4N3)N=C2SCC(=O)N5CCCCCC5

Isomeric SMILES

CC1=CC=CC=C1N2C(=O)C3=C(C4=CC=CC=C4N3)N=C2SCC(=O)N5CCCCCC5

InChI

InChI=1S/C25H26N4O2S/c1-17-10-4-7-13-20(17)29-24(31)23-22(18-11-5-6-12-19(18)26-23)27-25(29)32-16-21(30)28-14-8-2-3-9-15-28/h4-7,10-13,26H,2-3,8-9,14-16H2,1H3