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

Systemtic Name: 1-(3-bromanyl-5-methoxy-4-oxidanyl-phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate Openeye Name: 1-(3-bromo-4-hydroxy-5-methoxy-phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate CAS Name: 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate IUPAC Name: 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate Traditional Name: 1-(3-bromo-4-hydroxy-5-methoxy-phenyl)-2,3,4,9-tetrahydro-1H-$b-carbolin-2-ium-3-carboxylate Formula: C19H17BrN2O4 MolecularWeight: 417.25328

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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)O

Isomeric SMILES

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

InChI

InChI=1S/C19H17BrN2O4/c1-26-15-7-9(6-12(20)18(15)23)16-17-11(8-14(22-16)19(24)25)10-4-2-3-5-13(10)21-17/h2-7,14,16,21-23H,8H2,1H3,(H,24,25)