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

Systemtic Name: (2R)-2-(5-bromanyl-1H-indol-3-yl)-2-[4-(phenylmethyl)piperazin-1-ium-1-yl]ethanoate Openeye Name: (2R)-2-(4-benzylpiperazin-1-ium-1-yl)-2-(5-bromo-1H-indol-3-yl)acetate CAS Name: (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(phenylmethyl)-1-piperazin-1-iumyl]acetate IUPAC Name: (2R)-2-(4-benzylpiperazin-1-ium-1-yl)-2-(5-bromo-1H-indol-3-yl)acetate Traditional Name: (2R)-2-(4-benzylpiperazin-1-ium-1-yl)-2-(5-bromo-1H-indol-3-yl)acetate Formula: C21H22BrN3O2 MolecularWeight: 428.32228

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1C(C2=CNC3=C2C=C(C=C3)Br)C(=O)[O-])CC4=CC=CC=C4

Isomeric SMILES

C1CN(CC[NH+]1[C@H](C2=CNC3=C2C=C(C=C3)Br)C(=O)[O-])CC4=CC=CC=C4

InChI

InChI=1S/C21H22BrN3O2/c22-16-6-7-19-17(12-16)18(13-23-19)20(21(26)27)25-10-8-24(9-11-25)14-15-4-2-1-3-5-15/h1-7,12-13,20,23H,8-11,14H2,(H,26,27)/t20-/m1/s1