4-methylbenzenesulfonic acid; methyl 5-chloranyl-1-(2-dimethylaminoethyl)-3-phenylmethoxy-indole-2-carboxylate

Systemtic Name: 4-methylbenzenesulfonic acid; methyl 5-chloranyl-1-(2-dimethylaminoethyl)-3-phenylmethoxy-indole-2-carboxylate Openeye Name: 4-methylbenzenesulfonic acid; methyl 3-benzyloxy-5-chloro-1-(2-dimethylaminoethyl)indole-2-carboxylate CAS Name: 5-chloro-1-(2-dimethylaminoethyl)-3-phenylmethoxy-2-indolecarboxylic acid methyl ester; 4-methylbenzenesulfonic acid IUPAC Name: 4-methylbenzenesulfonic acid; methyl 5-chloro-1-(2-dimethylaminoethyl)-3-phenylmethoxyindole-2-carboxylate Traditional Name: 3-benzoxy-5-chloro-1-(2-dimethylaminoethyl)indole-2-carboxylic acid methyl ester; tosylic acid Formula: C28H31ClN2O6S MolecularWeight: 559.07354

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CN(C)CCN1C2=C(C=C(C=C2)Cl)C(=C1C(=O)OC)OCC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CN(C)CCN1C2=C(C=C(C=C2)Cl)C(=C1C(=O)OC)OCC3=CC=CC=C3

InChI

InChI=1S/C21H23ClN2O3.C7H8O3S/c1-23(2)11-12-24-18-10-9-16(22)13-17(18)20(19(24)21(25)26-3)27-14-15-7-5-4-6-8-15;1-6-2-4-7(5-3-6)11(8,9)10/h4-10,13H,11-12,14H2,1-3H3;2-5H,1H3,(H,8,9,10)