5-fluoro-2,3-dimethyl-1H-indole

• ChemBase ID: 796411
• Molecular Formular: C10H10FN
• Molecular Mass: 163.1915032
• Monoisotopic Mass: 163.07972755
• SMILES: c1(c(c2cc(ccc2[nH]1)F)C)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C10H10FN/c1-6-7(2)12-10-4-3-8(11)5-9(6)10/h3-5,12H,1-2H3
• InChIKey: PMOQBVDDGHQQEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2,3-dimethyl-1H-indole
• IUPAC Traditional name: 5-fluoro-2,3-dimethyl-1H-indole
• Synonyms: 5-Fluoro-2,3-diMethyl-1H-indole

Database IDs

• CAS Number: 526-47-6

CALCULATED PROPERTIES

• Acid pKa: 17.621077
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.9276924
• LogD (pH = 7.4): 2.9276924
• Log P: 2.9276924
• Molar Refractivity: 47.5518 cm^3
• Polarizability: 18.713234 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%