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

Systemtic Name: (2R)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]-2-(5-bromanyl-1H-indol-3-yl)ethanoate Openeye Name: (2R)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]-2-(5-bromo-1H-indol-3-yl)acetate CAS Name: (2R)-2-[4-(1,2-benzothiazol-3-yl)-1-piperazin-1-iumyl]-2-(5-bromo-1H-indol-3-yl)acetate IUPAC Name: (2R)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]-2-(5-bromo-1H-indol-3-yl)acetate Traditional Name: (2R)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]-2-(5-bromo-1H-indol-3-yl)acetate Formula: C21H19BrN4O2S MolecularWeight: 471.37016

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1C(C2=CNC3=C2C=C(C=C3)Br)C(=O)[O-])C4=NSC5=CC=CC=C54

Isomeric SMILES

C1CN(CC[NH+]1[C@H](C2=CNC3=C2C=C(C=C3)Br)C(=O)[O-])C4=NSC5=CC=CC=C54

InChI

InChI=1S/C21H19BrN4O2S/c22-13-5-6-17-15(11-13)16(12-23-17)19(21(27)28)25-7-9-26(10-8-25)20-14-3-1-2-4-18(14)29-24-20/h1-6,11-12,19,23H,7-10H2,(H,27,28)/t19-/m1/s1