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

Systemtic Name: (2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)ethanoate Openeye Name: (2R)-2-(5-benzyloxy-1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)acetate CAS Name: (2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(2-pyrimidinyl)-1,4-diazepan-1-ium-1-yl]acetate IUPAC Name: (2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)acetate Traditional Name: (2R)-2-(5-benzoxy-1H-indol-3-yl)-2-[4-(2-pyrimidyl)-1,4-diazepan-1-ium-1-yl]acetate Formula: C26H27N5O3 MolecularWeight: 457.52428

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C2=NC=CC=N2)C(C3=CNC4=C3C=C(C=C4)OCC5=CC=CC=C5)C(=O)[O-]

Isomeric SMILES

C1C[NH+](CCN(C1)C2=NC=CC=N2)[C@H](C3=CNC4=C3C=C(C=C4)OCC5=CC=CC=C5)C(=O)[O-]

InChI

InChI=1S/C26H27N5O3/c32-25(33)24(30-12-5-13-31(15-14-30)26-27-10-4-11-28-26)22-17-29-23-9-8-20(16-21(22)23)34-18-19-6-2-1-3-7-19/h1-4,6-11,16-17,24,29H,5,12-15,18H2,(H,32,33)/t24-/m1/s1