[3-(5-fluoro-1H-indol-3-yl)propoxy]phosphonic acid

• ChemBase ID: 5409
• Molecular Formular: C11H13FNO4P
• Molecular Mass: 273.1973842
• Monoisotopic Mass: 273.05662275
• SMILES: c1(c2c([nH]c1)ccc(c2)F)CCCOP(=O)(O)O
• Canonical SMILES: Fc1ccc2c(c1)c(CCCOP(=O)(O)O)c[nH]2
• InChI: InChI=1S/C11H13FNO4P/c12-9-3-4-11-10(6-9)8(7-13-11)2-1-5-17-18(14,15)16/h3-4,6-7,13H,1-2,5H2,(H2,14,15,16)
• InChIKey: YVYGGBFCYXRNKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(5-fluoro-1H-indol-3-yl)propoxy]phosphonic acid
• IUPAC Traditional name: 3-(5-fluoro-1H-indol-3-yl)propoxyphosphonic acid
• Synonyms: 5-FLUOROINDOLE PROPANOL PHOSPHATE

Database IDs

• PubChem SID: 99444244; 160968838
• PubChem CID: 1819

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7957153
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.3197788
• LogD (pH = 7.4): -0.9944729
• Log P: 2.0570238
• Molar Refractivity: 64.4057 cm^3
• Polarizability: 25.667124 Å^3
• Polar Surface Area: 82.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.27
• LOG S: -2.65
• Solubility (Water): 6.11e-01 g/l

DETAILS

DrugBank - DB07773

Drug information: experimental