7-fluoro-3-(piperidin-4-yl)-1H-indole

• ChemBase ID: 289755
• Molecular Formular: C13H15FN2
• Molecular Mass: 218.2700032
• Monoisotopic Mass: 218.12192671
• SMILES: Fc1cccc2c1[nH]cc2C1CCNCC1
• Canonical SMILES: Fc1cccc2c1[nH]cc2C1CCNCC1
• InChI: InChI=1S/C13H15FN2/c14-12-3-1-2-10-11(8-16-13(10)12)9-4-6-15-7-5-9/h1-3,8-9,15-16H,4-7H2
• InChIKey: BZQHTIXSXNRYCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-(piperidin-4-yl)-1H-indole
• IUPAC Traditional name: 7-fluoro-3-(piperidin-4-yl)-1H-indole
• Synonyms: 7-Fluoro-3-(piperidin-4-yl)-1H-indole

Database IDs

• CAS Number: 439082-27-6
• PubChem SID: 180675286
• PubChem CID: 17777133

CALCULATED PROPERTIES

• Acid pKa: 15.44378
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.90102595
• LogD (pH = 7.4): -0.22599748
• Log P: 2.3197746
• Molar Refractivity: 62.7819 cm^3
• Polarizability: 25.12269 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%