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

Systemtic Name: 3-(2,3-dimethylphenyl)-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one Openeye Name: 3-(2,3-dimethylphenyl)-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one CAS Name: 3-(2,3-dimethylphenyl)-2-[2-(1-pyrrolidin-1-iumyl)ethylthio]-5H-pyrimido[5,4-b]indol-4-one IUPAC Name: 3-(2,3-dimethylphenyl)-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one Traditional Name: 3-(2,3-dimethylphenyl)-2-(2-pyrrolidin-1-ium-1-ylethylthio)-5H-pyrimid[5,4-b]indol-4-one Formula: C24H27N4OS+ MolecularWeight: 419.56238

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)N2C(=O)C3=C(C4=CC=CC=C4N3)N=C2SCC[NH+]5CCCC5)C

Isomeric SMILES

CC1=C(C(=CC=C1)N2C(=O)C3=C(C4=CC=CC=C4N3)N=C2SCC[NH+]5CCCC5)C

InChI

InChI=1S/C24H26N4OS/c1-16-8-7-11-20(17(16)2)28-23(29)22-21(18-9-3-4-10-19(18)25-22)26-24(28)30-15-14-27-12-5-6-13-27/h3-4,7-11,25H,5-6,12-15H2,1-2H3/p+1