(2S)-2-(5-bromanyl-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-ium-1-yl)ethanoate

Systemtic Name: (2S)-2-(5-bromanyl-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-ium-1-yl)ethanoate Openeye Name: (2S)-2-(5-bromo-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-ium-1-yl)acetate CAS Name: (2S)-2-(5-bromo-1H-indol-3-yl)-2-(4-ethoxycarbonyl-1-piperazin-1-iumyl)acetate IUPAC Name: (2S)-2-(5-bromo-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-ium-1-yl)acetate Traditional Name: (2S)-2-(5-bromo-1H-indol-3-yl)-2-(4-carbethoxypiperazin-1-ium-1-yl)acetate Formula: C17H20BrN3O4 MolecularWeight: 410.2624

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)C(C2=CNC3=C2C=C(C=C3)Br)C(=O)[O-]

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)[C@@H](C2=CNC3=C2C=C(C=C3)Br)C(=O)[O-]

InChI

InChI=1S/C17H20BrN3O4/c1-2-25-17(24)21-7-5-20(6-8-21)15(16(22)23)13-10-19-14-4-3-11(18)9-12(13)14/h3-4,9-10,15,19H,2,5-8H2,1H3,(H,22,23)/t15-/m0/s1