3-(2-{4-[(benzenesulfinyl)methyl]-4-methoxypiperidin-1-yl}ethyl)-5-fluoro-1H-indole

• ChemBase ID: 127610
• Molecular Formular: C23H27FN2O2S
• Molecular Mass: 414.5360832
• Monoisotopic Mass: 414.17772733
• SMILES: c1ccccc1S(=O)CC1(OC)CCN(CC1)CCc1c2cc(F)ccc2[nH]c1
• Canonical SMILES: COC1(CCN(CC1)CCc1c[nH]c2c1cc(F)cc2)CS(=O)c1ccccc1
• InChI: InChI=1S/C23H27FN2O2S/c1-28-23(17-29(27)20-5-3-2-4-6-20)10-13-26(14-11-23)12-9-18-16-25-22-8-7-19(24)15-21(18)22/h2-8,15-16,25H,9-14,17H2,1H3
• InChIKey: BANYJBHWTOJQDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4-[(benzenesulfinyl)methyl]-4-methoxypiperidin-1-yl}ethyl)-5-fluoro-1H-indole
• IUPAC Traditional name: 3-(2-{4-[(benzenesulfinyl)methyl]-4-methoxypiperidin-1-yl}ethyl)-5-fluoro-1H-indole
• Synonyms: GR-159,897

Database IDs

• CAS Number: 158848-32-9
• PubChem SID: 162221928
• PubChem CID: 3570748; 9555764
• Wikipedia Title: GR-159,897

CALCULATED PROPERTIES

• Acid pKa: 17.16221
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43362552
• LogD (pH = 7.4): 2.2067168
• Log P: 3.0170472
• Molar Refractivity: 117.5569 cm^3
• Polarizability: 46.35901 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true