(2S)-2-(5-bromanyl-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethanoate

Systemtic Name: (2S)-2-(5-bromanyl-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethanoate Openeye Name: (2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetate CAS Name: (2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)-1-piperazin-1-iumyl]acetate IUPAC Name: (2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetate Traditional Name: (2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetate Formula: C21H22BrN3O3 MolecularWeight: 444.32168

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)N2CC[NH+](CC2)C(C3=CNC4=C3C=C(C=C4)Br)C(=O)[O-]

Isomeric SMILES

COC1=CC=C(C=C1)N2CC[NH+](CC2)[C@@H](C3=CNC4=C3C=C(C=C4)Br)C(=O)[O-]

InChI

InChI=1S/C21H22BrN3O3/c1-28-16-5-3-15(4-6-16)24-8-10-25(11-9-24)20(21(26)27)18-13-23-19-7-2-14(22)12-17(18)19/h2-7,12-13,20,23H,8-11H2,1H3,(H,26,27)/t20-/m0/s1