4-(5-fluoro-2,3-dihydro-1H-indol-1-yl)-4-oxobutanoic acid

• ChemBase ID: 12334
• Molecular Formular: C12H12FNO3
• Molecular Mass: 237.2269832
• Monoisotopic Mass: 237.08012147
• SMILES: C(=O)(CCC(=O)N1CCc2cc(ccc12)F)O
• Canonical SMILES: OC(=O)CCC(=O)N1CCc2c1ccc(c2)F
• InChI: InChI=1S/C12H12FNO3/c13-9-1-2-10-8(7-9)5-6-14(10)11(15)3-4-12(16)17/h1-2,7H,3-6H2,(H,16,17)
• InChIKey: ZDCJLZIXLLVVRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-fluoro-2,3-dihydro-1H-indol-1-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(5-fluoro-2,3-dihydroindol-1-yl)-4-oxobutanoic acid
• Synonyms: 4-(5-Fluoro-2,3-dihydro-1H-indol-1-yl)-4-oxobutanoic acid

Database IDs

• CAS Number: 393183-92-1
• MDL Number: MFCD00214471
• PubChem SID: 160975641
• PubChem CID: 2782740

CALCULATED PROPERTIES

• Acid pKa: 3.9357054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48882416
• LogD (pH = 7.4): -2.1123035
• Log P: 1.0824754
• Molar Refractivity: 58.4562 cm^3
• Polarizability: 22.127232 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false