6-fluoro-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole

• ChemBase ID: 258363
• Molecular Formular: C13H13FN2
• Molecular Mass: 216.2541232
• Monoisotopic Mass: 216.10627665
• SMILES: c1(c[nH]c2c1ccc(c2)F)C1=CCNCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]cc2C1=CCNCC1
• InChI: InChI=1S/C13H13FN2/c14-10-1-2-11-12(8-16-13(11)7-10)9-3-5-15-6-4-9/h1-3,7-8,15-16H,4-6H2
• InChIKey: FBWKDFSEFVFKFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
• IUPAC Traditional name: 6-fluoro-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
• Synonyms: 6-fluoro-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole; 6-FLUORO-3-(1,2,3,6-TETRAHYDRO-PYRIDIN-4-YL)-1H-INDOLE

Database IDs

• CAS Number: 180161-14-2
• MDL Number: MFCD04114772
• PubChem SID: 164314273
• PubChem CID: 11053072

CALCULATED PROPERTIES

• Acid pKa: 15.813474
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.9716685
• LogD (pH = 7.4): 0.08093411
• Log P: 2.208836
• Molar Refractivity: 63.4779 cm^3
• Polarizability: 25.03598 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.54

Product Information

• Purity: 95%; 98%