6-bromanyl-2-[(4-chlorophenyl)sulfanylmethyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methyl-indol-5-olate

Systemtic Name: 6-bromanyl-2-[(4-chlorophenyl)sulfanylmethyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methyl-indol-5-olate Openeye Name: 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-4-[(dimethylammonio)methyl]-3-ethoxycarbonyl-1-methyl-indol-5-olate CAS Name: 6-bromo-2-[[(4-chlorophenyl)thio]methyl]-4-[(dimethylammonio)methyl]-3-ethoxycarbonyl-1-methyl-5-indololate IUPAC Name: 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methylindol-5-olate Traditional Name: 6-bromo-3-carbethoxy-2-[[(4-chlorophenyl)thio]methyl]-4-[(dimethylammonio)methyl]-1-methyl-indol-5-olate Formula: C22H24BrClN2O3S MolecularWeight: 511.85956

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)C[NH+](C)C)[O-])Br)C)CSC3=CC=C(C=C3)Cl

Isomeric SMILES

CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)C[NH+](C)C)[O-])Br)C)CSC3=CC=C(C=C3)Cl

InChI

InChI=1S/C22H24BrClN2O3S/c1-5-29-22(28)20-18(12-30-14-8-6-13(24)7-9-14)26(4)17-10-16(23)21(27)15(19(17)20)11-25(2)3/h6-10,27H,5,11-12H2,1-4H3