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

Systemtic Name: 6-bromanyl-1-cyclohexyl-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-2-(phenylsulfanylmethyl)indol-5-olate Openeye Name: 6-bromo-1-cyclohexyl-4-[(dimethylammonio)methyl]-3-ethoxycarbonyl-2-(phenylsulfanylmethyl)indol-5-olate CAS Name: 6-bromo-1-cyclohexyl-4-[(dimethylammonio)methyl]-3-ethoxycarbonyl-2-[(phenylthio)methyl]-5-indololate IUPAC Name: 6-bromo-1-cyclohexyl-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-2-(phenylsulfanylmethyl)indol-5-olate Traditional Name: 6-bromo-3-carbethoxy-1-cyclohexyl-4-[(dimethylammonio)methyl]-2-[(phenylthio)methyl]indol-5-olate Formula: C27H33BrN2O3S MolecularWeight: 545.53152

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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)C3CCCCC3)CSC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)C[NH+](C)C)[O-])Br)C3CCCCC3)CSC4=CC=CC=C4

InChI

InChI=1S/C27H33BrN2O3S/c1-4-33-27(32)25-23(17-34-19-13-9-6-10-14-19)30(18-11-7-5-8-12-18)22-15-21(28)26(31)20(24(22)25)16-29(2)3/h6,9-10,13-15,18,31H,4-5,7-8,11-12,16-17H2,1-3H3