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

Systemtic Name: (2S)-2-(5-bromanyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-ium-1-yl]ethanoate Openeye Name: (2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(2-methylallyl)piperazin-1-ium-1-yl]acetate CAS Name: (2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)-1-piperazin-1-iumyl]acetate IUPAC Name: (2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-ium-1-yl]acetate Traditional Name: (2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(2-methylallyl)piperazin-1-ium-1-yl]acetate Formula: C18H22BrN3O2 MolecularWeight: 392.29018

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C)CN1CC[NH+](CC1)C(C2=CNC3=C2C=C(C=C3)Br)C(=O)[O-]

Isomeric SMILES

CC(=C)CN1CC[NH+](CC1)[C@@H](C2=CNC3=C2C=C(C=C3)Br)C(=O)[O-]

InChI

InChI=1S/C18H22BrN3O2/c1-12(2)11-21-5-7-22(8-6-21)17(18(23)24)15-10-20-16-4-3-13(19)9-14(15)16/h3-4,9-10,17,20H,1,5-8,11H2,2H3,(H,23,24)/t17-/m0/s1