diethyl [2-(1H-indol-3-yl)-2-oxoethyl]phosphonate

• ChemBase ID: 22400
• Molecular Formular: C14H18NO4P
• Molecular Mass: 295.270781
• Monoisotopic Mass: 295.09734469
• SMILES: c1ccc2c(c1)c(c[nH]2)C(=O)CP(=O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(CC(=O)c1c[nH]c2c1cccc2)OCC
• InChI: InChI=1S/C14H18NO4P/c1-3-18-20(17,19-4-2)10-14(16)12-9-15-13-8-6-5-7-11(12)13/h5-9,15H,3-4,10H2,1-2H3
• InChIKey: PGMJTAAMJLMNGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [2-(1H-indol-3-yl)-2-oxoethyl]phosphonate
• IUPAC Traditional name: diethyl 2-(1H-indol-3-yl)-2-oxoethylphosphonate
• Synonyms: Diethyl [2-(indol-3-yl)-2-oxoethyl]phosphonate

Database IDs

• CAS Number: 850231-86-6
• MDL Number: MFCD09839792
• PubChem SID: 160985707
• PubChem CID: 11770878

CALCULATED PROPERTIES

• Acid pKa: 13.196304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9415796
• LogD (pH = 7.4): 1.9415789
• Log P: 1.9415796
• Molar Refractivity: 76.9994 cm^3
• Polarizability: 31.304272 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false

Product Information

• Purity: 97%