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

Systemtic Name: (2R)-2-(5-bromanyl-1H-indol-3-yl)-2-[4-(2-pyridin-2-ylethyl)piperazin-1-ium-1-yl]ethanoate Openeye Name: (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-[2-(2-pyridyl)ethyl]piperazin-1-ium-1-yl]acetate CAS Name: (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-[2-(2-pyridinyl)ethyl]-1-piperazin-1-iumyl]acetate IUPAC Name: (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(2-pyridin-2-ylethyl)piperazin-1-ium-1-yl]acetate Traditional Name: (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-[2-(2-pyridyl)ethyl]piperazin-1-ium-1-yl]acetate Formula: C21H23BrN4O2 MolecularWeight: 443.33692

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1C(C2=CNC3=C2C=C(C=C3)Br)C(=O)[O-])CCC4=CC=CC=N4

Isomeric SMILES

C1CN(CC[NH+]1[C@H](C2=CNC3=C2C=C(C=C3)Br)C(=O)[O-])CCC4=CC=CC=N4

InChI

InChI=1S/C21H23BrN4O2/c22-15-4-5-19-17(13-15)18(14-24-19)20(21(27)28)26-11-9-25(10-12-26)8-6-16-3-1-2-7-23-16/h1-5,7,13-14,20,24H,6,8-12H2,(H,27,28)/t20-/m1/s1