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

Systemtic Name: (2S)-2-(2-methyl-1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)ethanoate Openeye Name: (2S)-2-(2-methyl-1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)acetate CAS Name: (2S)-2-(2-methyl-1H-indol-3-yl)-2-[4-(2-pyrimidinyl)-1,4-diazepan-1-ium-1-yl]acetate IUPAC Name: (2S)-2-(2-methyl-1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)acetate Traditional Name: (2S)-2-(2-methyl-1H-indol-3-yl)-2-[4-(2-pyrimidyl)-1,4-diazepan-1-ium-1-yl]acetate Formula: C20H23N5O2 MolecularWeight: 365.42892

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=CC=CC=C2N1)C(C(=O)[O-])[NH+]3CCCN(CC3)C4=NC=CC=N4

Isomeric SMILES

CC1=C(C2=CC=CC=C2N1)[C@@H](C(=O)[O-])[NH+]3CCCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C20H23N5O2/c1-14-17(15-6-2-3-7-16(15)23-14)18(19(26)27)24-10-5-11-25(13-12-24)20-21-8-4-9-22-20/h2-4,6-9,18,23H,5,10-13H2,1H3,(H,26,27)/t18-/m0/s1