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

Systemtic Name: (2S)-2-(5-bromanyl-1H-indol-3-yl)-2-[4-(4-ethanoylphenyl)piperazin-1-ium-1-yl]ethanoate Openeye Name: (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-2-(5-bromo-1H-indol-3-yl)acetate CAS Name: (2S)-2-[4-(4-acetylphenyl)-1-piperazin-1-iumyl]-2-(5-bromo-1H-indol-3-yl)acetate IUPAC Name: (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-2-(5-bromo-1H-indol-3-yl)acetate Traditional Name: (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-2-(5-bromo-1H-indol-3-yl)acetate Formula: C22H22BrN3O3 MolecularWeight: 456.33238

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H22BrN3O3/c1-14(27)15-2-5-17(6-3-15)25-8-10-26(11-9-25)21(22(28)29)19-13-24-20-7-4-16(23)12-18(19)20/h2-7,12-13,21,24H,8-11H2,1H3,(H,28,29)/t21-/m0/s1