1-[3-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxy-phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate

Systemtic Name: 1-[3-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxy-phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate Openeye Name: 1-[3-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxy-phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate CAS Name: 1-[3-[[4-(4-fluorophenyl)-1-piperazin-1-iumyl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate IUPAC Name: 1-[3-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate Traditional Name: 1-[3-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxy-phenyl]-2,3,4,9-tetrahydro-1H-$b-carbolin-2-ium-3-carboxylate Formula: C30H32FN4O3+ MolecularWeight: 515.598483

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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)C[NH+]5CCN(CC5)C6=CC=C(C=C6)F

Isomeric SMILES

COC1=C(C=C(C=C1)C2C3=C(CC([NH2+]2)C(=O)[O-])C4=CC=CC=C4N3)C[NH+]5CCN(CC5)C6=CC=C(C=C6)F

InChI

InChI=1S/C30H31FN4O3/c1-38-27-11-6-19(16-20(27)18-34-12-14-35(15-13-34)22-9-7-21(31)8-10-22)28-29-24(17-26(33-28)30(36)37)23-4-2-3-5-25(23)32-29/h2-11,16,26,28,32-33H,12-15,17-18H2,1H3,(H,36,37)/p+1