(2S)-2-(6-bromanyl-1H-indol-3-yl)-2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]ethanoate

Systemtic Name: (2S)-2-(6-bromanyl-1H-indol-3-yl)-2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]ethanoate Openeye Name: (2S)-2-(6-bromo-1H-indol-3-yl)-2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]acetate CAS Name: (2S)-2-(6-bromo-1H-indol-3-yl)-2-[4-(2,4-dimethylphenyl)-1-piperazin-1-iumyl]acetate IUPAC Name: (2S)-2-(6-bromo-1H-indol-3-yl)-2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]acetate Traditional Name: (2S)-2-(6-bromo-1H-indol-3-yl)-2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]acetate Formula: C22H24BrN3O2 MolecularWeight: 442.34886

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)N2CC[NH+](CC2)C(C3=CNC4=C3C=CC(=C4)Br)C(=O)[O-])C

Isomeric SMILES

CC1=CC(=C(C=C1)N2CC[NH+](CC2)[C@@H](C3=CNC4=C3C=CC(=C4)Br)C(=O)[O-])C

InChI

InChI=1S/C22H24BrN3O2/c1-14-3-6-20(15(2)11-14)25-7-9-26(10-8-25)21(22(27)28)18-13-24-19-12-16(23)4-5-17(18)19/h3-6,11-13,21,24H,7-10H2,1-2H3,(H,27,28)/t21-/m0/s1