(2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(5-bromanylpyrimidin-2-yl)piperazin-1-ium-1-yl]ethanoate

Systemtic Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(5-bromanylpyrimidin-2-yl)piperazin-1-ium-1-yl]ethanoate Openeye Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-ium-1-yl]acetate CAS Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(5-bromo-2-pyrimidinyl)-1-piperazin-1-iumyl]acetate IUPAC Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-ium-1-yl]acetate Traditional Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-ium-1-yl]acetate Formula: C20H21BrN6O3 MolecularWeight: 473.32314

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC2=C(C=C1)C(=CN2)C(C(=O)[O-])[NH+]3CCN(CC3)C4=NC=C(C=N4)Br

Isomeric SMILES

CC(=O)NC1=CC2=C(C=C1)C(=CN2)[C@@H](C(=O)[O-])[NH+]3CCN(CC3)C4=NC=C(C=N4)Br

InChI

InChI=1S/C20H21BrN6O3/c1-12(28)25-14-2-3-15-16(11-22-17(15)8-14)18(19(29)30)26-4-6-27(7-5-26)20-23-9-13(21)10-24-20/h2-3,8-11,18,22H,4-7H2,1H3,(H,25,28)(H,29,30)/t18-/m0/s1