ethyl 5-acetyloxy-6-bromanyl-2-[(3-cyano-5-ethyl-4,6-dimethyl-pyridin-1-ium-2-yl)sulfanylmethyl]-1-methyl-indole-3-carboxylate

Systemtic Name: ethyl 5-acetyloxy-6-bromanyl-2-[(3-cyano-5-ethyl-4,6-dimethyl-pyridin-1-ium-2-yl)sulfanylmethyl]-1-methyl-indole-3-carboxylate Openeye Name: ethyl 5-acetoxy-6-bromo-2-[(3-cyano-5-ethyl-4,6-dimethyl-pyridin-1-ium-2-yl)sulfanylmethyl]-1-methyl-indole-3-carboxylate CAS Name: 5-acetyloxy-6-bromo-2-[[(3-cyano-5-ethyl-4,6-dimethyl-2-pyridin-1-iumyl)thio]methyl]-1-methyl-3-indolecarboxylic acid ethyl ester IUPAC Name: ethyl 5-acetyloxy-6-bromo-2-[(3-cyano-5-ethyl-4,6-dimethylpyridin-1-ium-2-yl)sulfanylmethyl]-1-methylindole-3-carboxylate Traditional Name: 5-acetoxy-6-bromo-2-[[(3-cyano-5-ethyl-4,6-dimethyl-pyridin-1-ium-2-yl)thio]methyl]-1-methyl-indole-3-carboxylic acid ethyl ester Formula: C25H27BrN3O4S+ MolecularWeight: 545.46858

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C([NH+]=C(C(=C1C)C#N)SCC2=C(C3=CC(=C(C=C3N2C)Br)OC(=O)C)C(=O)OCC)C

Isomeric SMILES

CCC1=C([NH+]=C(C(=C1C)C#N)SCC2=C(C3=CC(=C(C=C3N2C)Br)OC(=O)C)C(=O)OCC)C

InChI

InChI=1S/C25H26BrN3O4S/c1-7-16-13(3)18(11-27)24(28-14(16)4)34-12-21-23(25(31)32-8-2)17-9-22(33-15(5)30)19(26)10-20(17)29(21)6/h9-10H,7-8,12H2,1-6H3/p+1