3-(2-methylphenyl)-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one

Systemtic Name: 3-(2-methylphenyl)-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one Openeye Name: 3-(o-tolyl)-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one CAS Name: 3-(2-methylphenyl)-2-[2-(1-pyrrolidin-1-iumyl)ethylthio]-5H-pyrimido[5,4-b]indol-4-one IUPAC Name: 3-(2-methylphenyl)-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one Traditional Name: 3-(o-tolyl)-2-(2-pyrrolidin-1-ium-1-ylethylthio)-5H-pyrimid[5,4-b]indol-4-one Formula: C23H25N4OS+ MolecularWeight: 405.5358

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2C(=O)C3=C(C4=CC=CC=C4N3)N=C2SCC[NH+]5CCCC5

Isomeric SMILES

CC1=CC=CC=C1N2C(=O)C3=C(C4=CC=CC=C4N3)N=C2SCC[NH+]5CCCC5

InChI

InChI=1S/C23H24N4OS/c1-16-8-2-5-11-19(16)27-22(28)21-20(17-9-3-4-10-18(17)24-21)25-23(27)29-15-14-26-12-6-7-13-26/h2-5,8-11,24H,6-7,12-15H2,1H3/p+1