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

Systemtic Name: (2R)-2-(5-chloranyl-1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)ethanoate Openeye Name: (2R)-2-(5-chloro-1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)acetate CAS Name: (2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-(2-pyrimidinyl)-1,4-diazepan-1-ium-1-yl]acetate IUPAC Name: (2R)-2-(5-chloro-1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)acetate Traditional Name: (2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-(2-pyrimidyl)-1,4-diazepan-1-ium-1-yl]acetate Formula: C19H20ClN5O2 MolecularWeight: 385.8474

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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)Cl)C(=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C19H20ClN5O2/c20-13-3-4-16-14(11-13)15(12-23-16)17(18(26)27)24-7-2-8-25(10-9-24)19-21-5-1-6-22-19/h1,3-6,11-12,17,23H,2,7-10H2,(H,26,27)/t17-/m1/s1