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

Systemtic Name: (2R)-2-(5-bromanyl-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-ium-1-yl]ethanoate Openeye Name: (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-pyridylmethyl)piperazin-1-ium-1-yl]acetate CAS Name: (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-pyridinylmethyl)-1-piperazin-1-iumyl]acetate IUPAC Name: (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-ium-1-yl]acetate Traditional Name: (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-pyridylmethyl)piperazin-1-ium-1-yl]acetate Formula: C20H21BrN4O2 MolecularWeight: 429.31034

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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=CN=CC=C4

Isomeric SMILES

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

InChI

InChI=1S/C20H21BrN4O2/c21-15-3-4-18-16(10-15)17(12-23-18)19(20(26)27)25-8-6-24(7-9-25)13-14-2-1-5-22-11-14/h1-5,10-12,19,23H,6-9,13H2,(H,26,27)/t19-/m1/s1