1-[3-[[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-2H-indol-1-ium-3-yl]carbonyloxy]propylsulfanylcarbothioyl]pyrrolidine-2-carboxylic acid

Systemtic Name: 1-[3-[[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-2H-indol-1-ium-3-yl]carbonyloxy]propylsulfanylcarbothioyl]pyrrolidine-2-carboxylic acid Openeye Name: 1-[3-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-2H-indol-1-ium-3-carbonyl]oxypropylsulfanylcarbothioyl]pyrrolidine-2-carboxylic acid CAS Name: 1-[[3-[[1-[(4-chlorophenyl)-oxomethyl]-5-methoxy-2-methyl-2H-indol-1-ium-3-yl]-oxomethoxy]propylthio]-sulfanylidenemethyl]-2-pyrrolidinecarboxylic acid IUPAC Name: 1-[3-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-2H-indol-1-ium-3-carbonyl]oxypropylsulfanylcarbothioyl]pyrrolidine-2-carboxylic acid Traditional Name: 1-[3-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-2H-indol-1-ium-3-carbonyl]oxypropylthio]carbothioylproline Formula: C27H28ClN2O6S2+ MolecularWeight: 576.10402

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=C2C=C(C=CC2=[N+]1C(=O)C3=CC=C(C=C3)Cl)OC)C(=O)OCCCSC(=S)N4CCCC4C(=O)O

Isomeric SMILES

CC1C(=C2C=C(C=CC2=[N+]1C(=O)C3=CC=C(C=C3)Cl)OC)C(=O)OCCCSC(=S)N4CCCC4C(=O)O

InChI

InChI=1S/C27H27ClN2O6S2/c1-16-23(26(34)36-13-4-14-38-27(37)29-12-3-5-22(29)25(32)33)20-15-19(35-2)10-11-21(20)30(16)24(31)17-6-8-18(28)9-7-17/h6-11,15-16,22H,3-5,12-14H2,1-2H3/p+1