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

Systemtic Name: 3-(2-fluorophenyl)-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one Openeye Name: 3-(2-fluorophenyl)-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one CAS Name: 3-(2-fluorophenyl)-2-[2-(1-pyrrolidin-1-iumyl)ethylthio]-5H-pyrimido[5,4-b]indol-4-one IUPAC Name: 3-(2-fluorophenyl)-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one Traditional Name: 3-(2-fluorophenyl)-2-(2-pyrrolidin-1-ium-1-ylethylthio)-5H-pyrimid[5,4-b]indol-4-one Formula: C22H22FN4OS+ MolecularWeight: 409.499683

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CCSC2=NC3=C(C(=O)N2C4=CC=CC=C4F)NC5=CC=CC=C53

Isomeric SMILES

C1CC[NH+](C1)CCSC2=NC3=C(C(=O)N2C4=CC=CC=C4F)NC5=CC=CC=C53

InChI

InChI=1S/C22H21FN4OS/c23-16-8-2-4-10-18(16)27-21(28)20-19(15-7-1-3-9-17(15)24-20)25-22(27)29-14-13-26-11-5-6-12-26/h1-4,7-10,24H,5-6,11-14H2/p+1