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

• ChemBase ID: 289723
• Molecular Formular: C13H15FN2
• Molecular Mass: 218.2700032
• Monoisotopic Mass: 218.12192671
• SMILES: Fc1cc2c([nH]cc2C2CCNCC2)cc1
• Canonical SMILES: Fc1ccc2c(c1)c(c[nH]2)C1CCNCC1
• InChI: InChI=1S/C13H15FN2/c14-10-1-2-13-11(7-10)12(8-16-13)9-3-5-15-6-4-9/h1-2,7-9,15-16H,3-6H2
• InChIKey: VQFAITGIMWXQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-(piperidin-4-yl)-1H-indole
• IUPAC Traditional name: 5-fluoro-3-(piperidin-4-yl)-1H-indole
• Synonyms: 5-Fluoro-3-(piperidin-4-yl)-1H-indole

Database IDs

• CAS Number: 149669-43-2
• PubChem SID: 180675254
• PubChem CID: 11769929

CALCULATED PROPERTIES

• Acid pKa: 17.177055
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.9009847
• LogD (pH = 7.4): -0.22530888
• Log P: 2.3197746
• Molar Refractivity: 62.7819 cm^3
• Polarizability: 25.11611 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%