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

Systemtic Name: (2R)-2-(2-phenyl-1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)ethanoate Openeye Name: (2R)-2-(2-phenyl-1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)acetate CAS Name: (2R)-2-(2-phenyl-1H-indol-3-yl)-2-[4-(2-pyrimidinyl)-1,4-diazepan-1-ium-1-yl]acetate IUPAC Name: (2R)-2-(2-phenyl-1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)acetate Traditional Name: (2R)-2-(2-phenyl-1H-indol-3-yl)-2-[4-(2-pyrimidyl)-1,4-diazepan-1-ium-1-yl]acetate Formula: C25H25N5O2 MolecularWeight: 427.4983

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C2=NC=CC=N2)C(C3=C(NC4=CC=CC=C43)C5=CC=CC=C5)C(=O)[O-]

Isomeric SMILES

C1C[NH+](CCN(C1)C2=NC=CC=N2)[C@H](C3=C(NC4=CC=CC=C43)C5=CC=CC=C5)C(=O)[O-]

InChI

InChI=1S/C25H25N5O2/c31-24(32)23(29-14-7-15-30(17-16-29)25-26-12-6-13-27-25)21-19-10-4-5-11-20(19)28-22(21)18-8-2-1-3-9-18/h1-6,8-13,23,28H,7,14-17H2,(H,31,32)/t23-/m1/s1