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

Systemtic Name: (2S)-2-(5-bromanyl-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]ethanoate Openeye Name: (2S)-2-(5-bromo-1H-indol-3-yl)-2-(4-tert-butoxycarbonylpiperazin-1-ium-1-yl)acetate CAS Name: (2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxy-oxomethyl]-1-piperazin-1-iumyl]acetate IUPAC Name: (2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]acetate Traditional Name: (2S)-2-(5-bromo-1H-indol-3-yl)-2-(4-tert-butoxycarbonylpiperazin-1-ium-1-yl)acetate Formula: C19H24BrN3O4 MolecularWeight: 438.31556

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC[NH+](CC1)C(C2=CNC3=C2C=C(C=C3)Br)C(=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)N1CC[NH+](CC1)[C@@H](C2=CNC3=C2C=C(C=C3)Br)C(=O)[O-]

InChI

InChI=1S/C19H24BrN3O4/c1-19(2,3)27-18(26)23-8-6-22(7-9-23)16(17(24)25)14-11-21-15-5-4-12(20)10-13(14)15/h4-5,10-11,16,21H,6-9H2,1-3H3,(H,24,25)/t16-/m0/s1