2-acetamido-3-(6-fluoro-1H-indol-3-yl)propanoic acid

• ChemBase ID: 286369
• Molecular Formular: C13H13FN2O3
• Molecular Mass: 264.2523232
• Monoisotopic Mass: 264.09102051
• SMILES: c1(c2c([nH]c1)cc(cc2)F)CC(C(=O)O)NC(=O)C
• Canonical SMILES: CC(=O)NC(C(=O)O)Cc1c[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C13H13FN2O3/c1-7(17)16-12(13(18)19)4-8-6-15-11-5-9(14)2-3-10(8)11/h2-3,5-6,12,15H,4H2,1H3,(H,16,17)(H,18,19)
• InChIKey: FOQOOWDYWORKME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3-(6-fluoro-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-acetamido-3-(6-fluoro-1H-indol-3-yl)propanoic acid
• Synonyms: 2-acetamido-3-(6-fluoro-1H-indol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD09756726
• PubChem SID: 180671900
• PubChem CID: 22091660

CALCULATED PROPERTIES

• Acid pKa: 3.8561435
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5100691
• LogD (pH = 7.4): -2.0977714
• Log P: 1.1379256
• Molar Refractivity: 65.863 cm^3
• Polarizability: 26.152515 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.121

Product Information

• Purity: 95%