(2S)-2-(5-methoxy-1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)ethanoate

Systemtic Name: (2S)-2-(5-methoxy-1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)ethanoate Openeye Name: (2S)-2-(5-methoxy-1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)acetate CAS Name: (2S)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-pyrimidinyl)-1,4-diazepan-1-ium-1-yl]acetate IUPAC Name: (2S)-2-(5-methoxy-1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)acetate Traditional Name: (2S)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-pyrimidyl)-1,4-diazepan-1-ium-1-yl]acetate Formula: C20H23N5O3 MolecularWeight: 381.42832

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)NC=C2C(C(=O)[O-])[NH+]3CCCN(CC3)C4=NC=CC=N4

Isomeric SMILES

COC1=CC2=C(C=C1)NC=C2[C@@H](C(=O)[O-])[NH+]3CCCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C20H23N5O3/c1-28-14-4-5-17-15(12-14)16(13-23-17)18(19(26)27)24-8-3-9-25(11-10-24)20-21-6-2-7-22-20/h2,4-7,12-13,18,23H,3,8-11H2,1H3,(H,26,27)/t18-/m0/s1