1-(3-bromanyl-4,5-dimethoxy-phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate

Systemtic Name: 1-(3-bromanyl-4,5-dimethoxy-phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate Openeye Name: 1-(3-bromo-4,5-dimethoxy-phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate CAS Name: 1-(3-bromo-4,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate IUPAC Name: 1-(3-bromo-4,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate Traditional Name: 1-(3-bromo-4,5-dimethoxy-phenyl)-2,3,4,9-tetrahydro-1H-$b-carbolin-2-ium-3-carboxylate Formula: C20H19BrN2O4 MolecularWeight: 431.27986

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)C2C3=C(CC([NH2+]2)C(=O)[O-])C4=CC=CC=C4N3)Br)OC

Isomeric SMILES

COC1=C(C(=CC(=C1)C2C3=C(CC([NH2+]2)C(=O)[O-])C4=CC=CC=C4N3)Br)OC

InChI

InChI=1S/C20H19BrN2O4/c1-26-16-8-10(7-13(21)19(16)27-2)17-18-12(9-15(23-17)20(24)25)11-5-3-4-6-14(11)22-18/h3-8,15,17,22-23H,9H2,1-2H3,(H,24,25)