5-fluoro-2-oxo-2,3-dihydro-1H-indole-3-carbaldehyde

• ChemBase ID: 24990
• Molecular Formular: C9H6FNO2
• Molecular Mass: 179.1478432
• Monoisotopic Mass: 179.03825666
• SMILES: C1(=O)C(c2c(N1)ccc(c2)F)C=O
• Canonical SMILES: O=CC1C(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C9H6FNO2/c10-5-1-2-8-6(3-5)7(4-12)9(13)11-8/h1-4,7H,(H,11,13)
• InChIKey: XAWAAGSJGKYPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-oxo-2,3-dihydro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-fluoro-2-oxo-1,3-dihydroindole-3-carbaldehyde
• Synonyms: 5-Fluoro-2-oxoindoline-3-carbaldehyde

Database IDs

• CAS Number: 52508-87-9
• MDL Number: MFCD09971845
• PubChem SID: 160988297
• PubChem CID: 46736061

CALCULATED PROPERTIES

• Acid pKa: 4.630194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13194089
• LogD (pH = 7.4): -1.8423547
• Log P: 0.79081476
• Molar Refractivity: 45.1676 cm^3
• Polarizability: 16.15098 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false