methyl 3-(3-fluoranyl-4-methyl-phenyl)carbonyl-1,1-bis(methylcarbamoyl)indol-1-ium-4-carboxylate

Systemtic Name: methyl 3-(3-fluoranyl-4-methyl-phenyl)carbonyl-1,1-bis(methylcarbamoyl)indol-1-ium-4-carboxylate Openeye Name: methyl 3-(3-fluoro-4-methyl-benzoyl)-1,1-bis(methylcarbamoyl)indol-1-ium-4-carboxylate CAS Name: 3-[(3-fluoro-4-methylphenyl)-oxomethyl]-1,1-bis(methylcarbamoyl)-4-indol-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 3-(3-fluoro-4-methylbenzoyl)-1,1-bis(methylcarbamoyl)indol-1-ium-4-carboxylate Traditional Name: 3-(3-fluoro-4-methyl-benzoyl)-1,1-bis(methylcarbamoyl)indol-1-ium-4-carboxylic acid methyl ester Formula: C22H21FN3O5+ MolecularWeight: 426.417643

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C2=C[N+](C3=CC=CC(=C32)C(=O)OC)(C(=O)NC)C(=O)NC)F

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)C2=C[N+](C3=CC=CC(=C32)C(=O)OC)(C(=O)NC)C(=O)NC)F

InChI

InChI=1S/C22H20FN3O5/c1-12-8-9-13(10-16(12)23)19(27)15-11-26(21(29)24-2,22(30)25-3)17-7-5-6-14(18(15)17)20(28)31-4/h5-11H,1-4H3,(H-,24,25,29,30)/p+1