[(5-acetyloxy-6-bromanyl-3-ethoxycarbonyl-1-phenyl-indol-2-yl)methylsulfanyl-azanyl-methylidene]azanium bromide

Systemtic Name: [(5-acetyloxy-6-bromanyl-3-ethoxycarbonyl-1-phenyl-indol-2-yl)methylsulfanyl-azanyl-methylidene]azanium bromide Openeye Name: [(5-acetoxy-6-bromo-3-ethoxycarbonyl-1-phenyl-indol-2-yl)methylsulfanyl-amino-methylene]ammonium bromide CAS Name: [[(5-acetyloxy-6-bromo-3-ethoxycarbonyl-1-phenyl-2-indolyl)methylthio]-aminomethylidene]ammonium bromide IUPAC Name: [(5-acetyloxy-6-bromo-3-ethoxycarbonyl-1-phenylindol-2-yl)methylsulfanyl-aminomethylidene]azanium bromide Traditional Name: [[(5-acetoxy-6-bromo-3-carbethoxy-1-phenyl-indol-2-yl)methylthio]-amino-methylene]ammonium bromide Formula: C21H21Br2N3O4S MolecularWeight: 571.28214

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C3=CC=CC=C3)CSC(=[NH2+])N.[Br-]

Isomeric SMILES

CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C3=CC=CC=C3)CSC(=[NH2+])N.[Br-]

InChI

InChI=1S/C21H20BrN3O4S.BrH/c1-3-28-20(27)19-14-9-18(29-12(2)26)15(22)10-16(14)25(13-7-5-4-6-8-13)17(19)11-30-21(23)24;/h4-10H,3,11H2,1-2H3,(H3,23,24);1H