Molecule ID: 9912721

IUPAC Name: 4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

Description: The molecule is a carboxylic ester that is the 4-(nitrooxy)butyl ester of sulindac. A non-steroidal anti-inflammatory drug, which also has anticancer activity. It has a role as a non-steroidal anti-inflammatory drug, an antineoplastic agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an apoptosis inducer and a prodrug. It is an organofluorine compound, a sulfoxide, a carboxylic ester and a nitrate ester. It derives from a sulindac. It derives from a hydride of an indene.

SMILES: CC1=C(CC(=O)OCCCCO[N+](=O)[O-])c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1

SELFIES: [C][C][=C][Branch1][P][C][C][=Branch1][C][=O][O][C][C][C][C][O][N+1][=Branch1][C][=O][O-1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][/C][Ring2][Ring1][=Branch1][=C][\C][=C][C][=C][Branch1][=Branch1][S][Branch1][C][C][=O][C][=C][Ring1][=Branch2]

InChI: InChI=1S/C24H24FNO6S/c1-16-21(13-17-5-8-19(9-6-17)33(2)30)20-10-7-18(25)14-23(20)22(16)15-24(27)31-11-3-4-12-32-26(28)29/h5-10,13-14H,3-4,11-12,15H2,1-2H3/b21-13-

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: 4.7