methyl (1R,3R)-1-[3-(benzotriazol-1-ylmethyl)-4-methoxy-phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate

Systemtic Name: methyl (1R,3R)-1-[3-(benzotriazol-1-ylmethyl)-4-methoxy-phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate Openeye Name: methyl (1R,3R)-1-[3-(benzotriazol-1-ylmethyl)-4-methoxy-phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate CAS Name: (1R,3R)-1-[3-(1-benzotriazolylmethyl)-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylic acid methyl ester IUPAC Name: methyl (1R,3R)-1-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate Traditional Name: (1R,3R)-1-[3-(benzotriazol-1-ylmethyl)-4-methoxy-phenyl]-2,3,4,9-tetrahydro-1H-$b-carbolin-2-ium-3-carboxylic acid methyl ester Formula: C27H26N5O3+ MolecularWeight: 468.52704

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2C3=C(CC([NH2+]2)C(=O)OC)C4=CC=CC=C4N3)CN5C6=CC=CC=C6N=N5

Isomeric SMILES

COC1=C(C=C(C=C1)[C@@H]2C3=C(C[C@@H]([NH2+]2)C(=O)OC)C4=CC=CC=C4N3)CN5C6=CC=CC=C6N=N5

InChI

InChI=1S/C27H25N5O3/c1-34-24-12-11-16(13-17(24)15-32-23-10-6-5-9-21(23)30-31-32)25-26-19(14-22(29-25)27(33)35-2)18-7-3-4-8-20(18)28-26/h3-13,22,25,28-29H,14-15H2,1-2H3/p+1/t22-,25-/m1/s1