diethyl [(1-benzyl-5-chloro-1H-indol-3-yl)methyl]phosphonate

• ChemBase ID: 74960
• Molecular Formular: C20H23ClNO3P
• Molecular Mass: 391.828281
• Monoisotopic Mass: 391.11040791
• SMILES: n1(c2c(cc(cc2)Cl)c(c1)CP(=O)(OCC)OCC)Cc1ccccc1
• Canonical SMILES: CCOP(=O)(Cc1cn(c2c1cc(Cl)cc2)Cc1ccccc1)OCC
• InChI: InChI=1S/C20H23ClNO3P/c1-3-24-26(23,25-4-2)15-17-14-22(13-16-8-6-5-7-9-16)20-11-10-18(21)12-19(17)20/h5-12,14H,3-4,13,15H2,1-2H3
• InChIKey: YCHBRRINSFUIDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(1-benzyl-5-chloro-1H-indol-3-yl)methyl]phosphonate
• IUPAC Traditional name: diethyl (1-benzyl-5-chloroindol-3-yl)methylphosphonate
• Synonyms: Diethyl[(5-chloro-1-benzyl-indol-3-yl)methyl] phosphonate

Database IDs

• MDL Number: MFCD02661571
• PubChem SID: 162039878
• PubChem CID: 2773750

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9845076
• LogD (pH = 7.4): 4.9845076
• Log P: 4.9845076
• Molar Refractivity: 105.7768 cm^3
• Polarizability: 42.611946 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 8