Molecule ID: 10068193

IUPAC Name: methyl 1-[(4-chlorophenyl)methyl]-5-methylsulfonylindole-2-carboxylate

Description: The molecule is an indolyl carboxylate ester that is methyl 1H-indole-2-carboxylate substituted by a 4-chlorobenzyl group at position 1 and a methylsulfonyl group at position 5. It acts as a selective inhibitor of cyclooxygenase 2. It has a role as a cyclooxygenase 2 inhibitor. It is an indolyl carboxylate ester, a sulfone, a member of monochlorobenzenes and a methyl ester.

SMILES: COC(=O)c1cc2cc(S(C)(=O)=O)ccc2n1Cc1ccc(Cl)cc1

SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][N][Ring1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]

InChI: InChI=1S/C18H16ClNO4S/c1-24-18(21)17-10-13-9-15(25(2,22)23)7-8-16(13)20(17)11-12-3-5-14(19)6-4-12/h3-10H,11H2,1-2H3

Molecular Properties:
- Polar Surface Area: 73.8 Ų
- LogP: 3.6