(2R)-2-(1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)ethanoate

Systemtic Name: (2R)-2-(1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)ethanoate Openeye Name: (2R)-2-(1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)acetate CAS Name: (2R)-2-(1H-indol-3-yl)-2-[4-(2-pyrimidinyl)-1,4-diazepan-1-ium-1-yl]acetate IUPAC Name: (2R)-2-(1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)acetate Traditional Name: (2R)-2-(1H-indol-3-yl)-2-[4-(2-pyrimidyl)-1,4-diazepan-1-ium-1-yl]acetate Formula: C19H21N5O2 MolecularWeight: 351.40234

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C2=NC=CC=N2)C(C3=CNC4=CC=CC=C43)C(=O)[O-]

Isomeric SMILES

C1C[NH+](CCN(C1)C2=NC=CC=N2)[C@H](C3=CNC4=CC=CC=C43)C(=O)[O-]

InChI

InChI=1S/C19H21N5O2/c25-18(26)17(15-13-22-16-6-2-1-5-14(15)16)23-9-4-10-24(12-11-23)19-20-7-3-8-21-19/h1-3,5-8,13,17,22H,4,9-12H2,(H,25,26)/t17-/m1/s1