(1R,3R)-1-[4-methoxy-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate

Systemtic Name: (1R,3R)-1-[4-methoxy-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate Openeye Name: (1R,3R)-1-[4-methoxy-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate CAS Name: (1R,3R)-1-[4-methoxy-3-[[(5-phenyl-1,3,4-oxadiazol-2-yl)thio]methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate IUPAC Name: (1R,3R)-1-[4-methoxy-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate Traditional Name: (1R,3R)-1-[4-methoxy-3-[[(5-phenyl-1,3,4-oxadiazol-2-yl)thio]methyl]phenyl]-2,3,4,9-tetrahydro-1H-$b-carbolin-2-ium-3-carboxylate Formula: C28H24N4O4S MolecularWeight: 512.57956

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2C3=C(CC([NH2+]2)C(=O)[O-])C4=CC=CC=C4N3)CSC5=NN=C(O5)C6=CC=CC=C6

Isomeric SMILES

COC1=C(C=C(C=C1)[C@@H]2C3=C(C[C@@H]([NH2+]2)C(=O)[O-])C4=CC=CC=C4N3)CSC5=NN=C(O5)C6=CC=CC=C6

InChI

InChI=1S/C28H24N4O4S/c1-35-23-12-11-17(13-18(23)15-37-28-32-31-26(36-28)16-7-3-2-4-8-16)24-25-20(14-22(30-24)27(33)34)19-9-5-6-10-21(19)29-25/h2-13,22,24,29-30H,14-15H2,1H3,(H,33,34)/t22-,24-/m1/s1