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

Systemtic Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-ium-1-yl]ethanoate Openeye Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(4-methyl-2-quinolyl)piperazin-1-ium-1-yl]acetate CAS Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(4-methyl-2-quinolinyl)-1-piperazin-1-iumyl]acetate IUPAC Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-ium-1-yl]acetate Traditional Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(4-methyl-2-quinolyl)piperazin-1-ium-1-yl]acetate Formula: C26H27N5O3 MolecularWeight: 457.52428

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC2=CC=CC=C12)N3CC[NH+](CC3)C(C4=CNC5=C4C=CC(=C5)NC(=O)C)C(=O)[O-]

Isomeric SMILES

CC1=CC(=NC2=CC=CC=C12)N3CC[NH+](CC3)[C@@H](C4=CNC5=C4C=CC(=C5)NC(=O)C)C(=O)[O-]

InChI

InChI=1S/C26H27N5O3/c1-16-13-24(29-22-6-4-3-5-19(16)22)30-9-11-31(12-10-30)25(26(33)34)21-15-27-23-14-18(28-17(2)32)7-8-20(21)23/h3-8,13-15,25,27H,9-12H2,1-2H3,(H,28,32)(H,33,34)/t25-/m0/s1