Molecule ID: 3308

IUPAC Name: 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid

Description: The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl moiety. A preferential inhibitor of cyclo-oxygenase 2 and non-steroidal anti-inflammatory, it is used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. Administered as the racemate, only the (S)-enantiomer is active. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a non-narcotic analgesic and an antipyretic. It is a monocarboxylic acid and an organic heterotricyclic compound.

SMILES: CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3

SELFIES: [C][C][C][=C][C][=C][C][C][=C][Branch1][#Branch1][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][Branch1][Ring1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][C][C][Ring1][=C]

InChI: InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)

Molecular Properties:
- Polar Surface Area: 62.3 Ų
- LogP: 2.8