methyl 3-[4-(chloromethyl)phenyl]carbonyl-1,1-bis(methylcarbamoyl)indol-1-ium-4-carboxylate

Systemtic Name: methyl 3-[4-(chloromethyl)phenyl]carbonyl-1,1-bis(methylcarbamoyl)indol-1-ium-4-carboxylate Openeye Name: methyl 3-[4-(chloromethyl)benzoyl]-1,1-bis(methylcarbamoyl)indol-1-ium-4-carboxylate CAS Name: 3-[[4-(chloromethyl)phenyl]-oxomethyl]-1,1-bis(methylcarbamoyl)-4-indol-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 3-[4-(chloromethyl)benzoyl]-1,1-bis(methylcarbamoyl)indol-1-ium-4-carboxylate Traditional Name: 3-[4-(chloromethyl)benzoyl]-1,1-bis(methylcarbamoyl)indol-1-ium-4-carboxylic acid methyl ester Formula: C22H21ClN3O5+ MolecularWeight: 442.87224

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=O)[N+]1(C=C(C2=C(C=CC=C21)C(=O)OC)C(=O)C3=CC=C(C=C3)CCl)C(=O)NC

Isomeric SMILES

CNC(=O)[N+]1(C=C(C2=C(C=CC=C21)C(=O)OC)C(=O)C3=CC=C(C=C3)CCl)C(=O)NC

InChI

InChI=1S/C22H20ClN3O5/c1-24-21(29)26(22(30)25-2)12-16(19(27)14-9-7-13(11-23)8-10-14)18-15(20(28)31-3)5-4-6-17(18)26/h4-10,12H,11H2,1-3H3,(H-,24,25,29,30)/p+1