(2S)-2-[4-(5-bromanylpyrimidin-2-yl)piperazin-1-ium-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethanoate

Systemtic Name: (2S)-2-[4-(5-bromanylpyrimidin-2-yl)piperazin-1-ium-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethanoate Openeye Name: (2S)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-ium-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetate CAS Name: (2S)-2-[4-(5-bromo-2-pyrimidinyl)-1-piperazin-1-iumyl]-2-(5-methoxy-1H-indol-3-yl)acetate IUPAC Name: (2S)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-ium-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetate Traditional Name: (2S)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-ium-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetate Formula: C19H20BrN5O3 MolecularWeight: 446.2978

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H20BrN5O3/c1-28-13-2-3-16-14(8-13)15(11-21-16)17(18(26)27)24-4-6-25(7-5-24)19-22-9-12(20)10-23-19/h2-3,8-11,17,21H,4-7H2,1H3,(H,26,27)/t17-/m0/s1