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

Systemtic Name: 1-(3-bromanyl-5-methyl-2-oxidanyl-phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate Openeye Name: 1-(3-bromo-2-hydroxy-5-methyl-phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate CAS Name: 1-(3-bromo-2-hydroxy-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate IUPAC Name: 1-(3-bromo-2-hydroxy-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate Traditional Name: 1-(3-bromo-2-hydroxy-5-methyl-phenyl)-2,3,4,9-tetrahydro-1H-$b-carbolin-2-ium-3-carboxylate Formula: C19H17BrN2O3 MolecularWeight: 401.25388

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C2C3=C(CC([NH2+]2)C(=O)[O-])C4=CC=CC=C4N3)O)Br

Isomeric SMILES

CC1=CC(=C(C(=C1)C2C3=C(CC([NH2+]2)C(=O)[O-])C4=CC=CC=C4N3)O)Br

InChI

InChI=1S/C19H17BrN2O3/c1-9-6-12(18(23)13(20)7-9)17-16-11(8-15(22-17)19(24)25)10-4-2-3-5-14(10)21-16/h2-7,15,17,21-23H,8H2,1H3,(H,24,25)