5-fluoro-6-methoxy-1H-indole

• ChemBase ID: 799827
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: c1cc2cc(c(cc2[nH]1)OC)F
• Canonical SMILES: COc1cc2[nH]ccc2cc1F
• InChI: InChI=1S/C9H8FNO/c1-12-9-5-8-6(2-3-11-8)4-7(9)10/h2-5,11H,1H3
• InChIKey: NXXKLZQLVSSDKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-6-methoxy-1H-indole
• IUPAC Traditional name: 5-fluoro-6-methoxy-1H-indole
• Synonyms: 5-fluoro-6-methoxy-1H-indole

Database IDs

• CAS Number: 1211595-72-0

CALCULATED PROPERTIES

• Acid pKa: 16.49086
• 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: 17.692118 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%