ethyl 5-acetyloxy-2-[(6-azanyl-3,5-dicyano-pyridin-1-ium-2-yl)sulfanylmethyl]-6-bromanyl-1H-indole-3-carboxylate

Systemtic Name: ethyl 5-acetyloxy-2-[(6-azanyl-3,5-dicyano-pyridin-1-ium-2-yl)sulfanylmethyl]-6-bromanyl-1H-indole-3-carboxylate Openeye Name: ethyl 5-acetoxy-2-[(6-amino-3,5-dicyano-pyridin-1-ium-2-yl)sulfanylmethyl]-6-bromo-1H-indole-3-carboxylate CAS Name: 5-acetyloxy-2-[[(6-amino-3,5-dicyano-2-pyridin-1-iumyl)thio]methyl]-6-bromo-1H-indole-3-carboxylic acid ethyl ester IUPAC Name: ethyl 5-acetyloxy-2-[(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanylmethyl]-6-bromo-1H-indole-3-carboxylate Traditional Name: 5-acetoxy-2-[[(6-amino-3,5-dicyano-pyridin-1-ium-2-yl)thio]methyl]-6-bromo-1H-indole-3-carboxylic acid ethyl ester Formula: C21H17BrN5O4S+ MolecularWeight: 515.35978

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC2=CC(=C(C=C21)OC(=O)C)Br)CSC3=C(C=C(C(=[NH+]3)N)C#N)C#N

Isomeric SMILES

CCOC(=O)C1=C(NC2=CC(=C(C=C21)OC(=O)C)Br)CSC3=C(C=C(C(=[NH+]3)N)C#N)C#N

InChI

InChI=1S/C21H16BrN5O4S/c1-3-30-21(29)18-13-5-17(31-10(2)28)14(22)6-15(13)26-16(18)9-32-20-12(8-24)4-11(7-23)19(25)27-20/h4-6,26H,3,9H2,1-2H3,(H2,25,27)/p+1