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

• ChemBase ID: 289718
• Molecular Formular: C13H13FN2
• Molecular Mass: 216.2541232
• Monoisotopic Mass: 216.10627665
• SMILES: Fc1cccc2c1c(C1=CCNCC1)c[nH]2
• Canonical SMILES: Fc1cccc2c1c(c[nH]2)C1=CCNCC1
• InChI: InChI=1S/C13H13FN2/c14-11-2-1-3-12-13(11)10(8-16-12)9-4-6-15-7-5-9/h1-4,8,15-16H,5-7H2
• InChIKey: QINBIWHOHAQHPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
• IUPAC Traditional name: 4-fluoro-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
• Synonyms: 4-Fluoro-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole

Database IDs

• CAS Number: 185255-80-5
• PubChem SID: 180675249
• PubChem CID: 21268346

CALCULATED PROPERTIES

• Acid pKa: 16.086939
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.9681438
• LogD (pH = 7.4): 0.10482212
• Log P: 2.208836
• Molar Refractivity: 63.4779 cm^3
• Polarizability: 25.041058 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%