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

Systemtic Name: 6-bromanyl-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-(phenylmethyl)-2-(phenylsulfanylmethyl)indol-5-olate Openeye Name: 1-benzyl-6-bromo-4-[(dimethylammonio)methyl]-3-ethoxycarbonyl-2-(phenylsulfanylmethyl)indol-5-olate CAS Name: 6-bromo-4-[(dimethylammonio)methyl]-3-ethoxycarbonyl-1-(phenylmethyl)-2-[(phenylthio)methyl]-5-indololate IUPAC Name: 1-benzyl-6-bromo-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-2-(phenylsulfanylmethyl)indol-5-olate Traditional Name: 1-benzyl-6-bromo-3-carbethoxy-4-[(dimethylammonio)methyl]-2-[(phenylthio)methyl]indol-5-olate Formula: C28H29BrN2O3S MolecularWeight: 553.51046

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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)CC3=CC=CC=C3)CSC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)C[NH+](C)C)[O-])Br)CC3=CC=CC=C3)CSC4=CC=CC=C4

InChI

InChI=1S/C28H29BrN2O3S/c1-4-34-28(33)26-24(18-35-20-13-9-6-10-14-20)31(16-19-11-7-5-8-12-19)23-15-22(29)27(32)21(25(23)26)17-30(2)3/h5-15,32H,4,16-18H2,1-3H3