5-fluoro-3-methoxy-1H-indole

• ChemBase ID: 239316
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: c12c(c[nH]c1ccc(c2)F)OC
• Canonical SMILES: COc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C9H8FNO/c1-12-9-5-11-8-3-2-6(10)4-7(8)9/h2-5,11H,1H3
• InChIKey: SCRJASFKWSLXFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-methoxy-1H-indole
• IUPAC Traditional name: 5-fluoro-3-methoxy-1H-indole
• Synonyms: 5-fluoro-3-methoxy-1H-indole

Database IDs

• MDL Number: MFCD20684049
• PubChem SID: 164295226
• PubChem CID: 18986223

CALCULATED PROPERTIES

• Acid pKa: 16.084965
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0570385
• LogD (pH = 7.4): 2.0570385
• Log P: 2.0570385
• Molar Refractivity: 43.8241 cm^3
• Polarizability: 17.698072 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.441

Product Information

• Purity: 95%