diethyl [(1-benzyl-1H-indol-3-yl)methyl]phosphonate

• ChemBase ID: 74956
• Molecular Formular: C20H24NO3P
• Molecular Mass: 357.383221
• Monoisotopic Mass: 357.14938026
• SMILES: n1(c2c(cccc2)c(c1)CP(=O)(OCC)OCC)Cc1ccccc1
• Canonical SMILES: CCOP(=O)(Cc1cn(c2c1cccc2)Cc1ccccc1)OCC
• InChI: InChI=1S/C20H24NO3P/c1-3-23-25(22,24-4-2)16-18-15-21(14-17-10-6-5-7-11-17)20-13-9-8-12-19(18)20/h5-13,15H,3-4,14,16H2,1-2H3
• InChIKey: XMFPOXYSSVFURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(1-benzyl-1H-indol-3-yl)methyl]phosphonate
• IUPAC Traditional name: diethyl (1-benzylindol-3-yl)methylphosphonate
• Synonyms: Diethyl[(1-benzyl-indol-3-yl)methyl] phosphonate

Database IDs

• MDL Number: MFCD02661567
• PubChem SID: 162039874
• PubChem CID: 2773744

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4203196
• LogD (pH = 7.4): 4.4203196
• Log P: 4.4203196
• Molar Refractivity: 100.972 cm^3
• Polarizability: 40.76191 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true