[6-bromanyl-1-(3,4-dihydro-2H-pyrrol-5-yl)-9H-pyrido[3,4-b]indol-8-yl] 4-methylbenzenesulfonate

Systemtic Name: [6-bromanyl-1-(3,4-dihydro-2H-pyrrol-5-yl)-9H-pyrido[3,4-b]indol-8-yl] 4-methylbenzenesulfonate Openeye Name: [6-bromo-1-(3,4-dihydro-2H-pyrrol-5-yl)-9H-pyrido[3,4-b]indol-8-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-bromo-1-(3,4-dihydro-2H-pyrrol-5-yl)-9H-pyrido[3,4-b]indol-8-yl] ester IUPAC Name: [6-bromo-1-(3,4-dihydro-2H-pyrrol-5-yl)-9H-pyrido[3,4-b]indol-8-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-bromo-1-(1-pyrrolin-2-yl)-9H-$b-carbolin-8-yl] ester Formula: C22H18BrN3O3S MolecularWeight: 484.36562

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C3C(=CC(=C2)Br)C4=C(N3)C(=NC=C4)C5=NCCC5

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C3C(=CC(=C2)Br)C4=C(N3)C(=NC=C4)C5=NCCC5

InChI

InChI=1S/C22H18BrN3O3S/c1-13-4-6-15(7-5-13)30(27,28)29-19-12-14(23)11-17-16-8-10-25-22(18-3-2-9-24-18)21(16)26-20(17)19/h4-8,10-12,26H,2-3,9H2,1H3