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

• ChemBase ID: 59652
• Molecular Formular: C11H10FNO2
• Molecular Mass: 207.2010032
• Monoisotopic Mass: 207.06955679
• SMILES: n1(c2c(cc1)ccc(c2)F)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1ccc2c1cc(F)cc2
• InChI: InChI=1S/C11H10FNO2/c12-9-2-1-8-3-5-13(10(8)7-9)6-4-11(14)15/h1-3,5,7H,4,6H2,(H,14,15)
• InChIKey: YRECVZUOVYPVTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09858350
• PubChem SID: 162064415
• PubChem CID: 17571587

CALCULATED PROPERTIES

• Acid pKa: 4.315644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9434662
• LogD (pH = 7.4): -0.7981669
• Log P: 2.1533818
• Molar Refractivity: 53.0416 cm^3
• Polarizability: 21.223701 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false