diethyl [(1-benzyl-6-methoxy-1H-indol-3-yl)methyl]phosphonate

• ChemBase ID: 74958
• Molecular Formular: C21H26NO4P
• Molecular Mass: 387.409201
• Monoisotopic Mass: 387.15994495
• SMILES: n1(c2c(ccc(c2)OC)c(c1)CP(=O)(OCC)OCC)Cc1ccccc1
• Canonical SMILES: CCOP(=O)(Cc1cn(c2c1ccc(c2)OC)Cc1ccccc1)OCC
• InChI: InChI=1S/C21H26NO4P/c1-4-25-27(23,26-5-2)16-18-15-22(14-17-9-7-6-8-10-17)21-13-19(24-3)11-12-20(18)21/h6-13,15H,4-5,14,16H2,1-3H3
• InChIKey: DWVRDQSMRYUHMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(1-benzyl-6-methoxy-1H-indol-3-yl)methyl]phosphonate
• IUPAC Traditional name: diethyl (1-benzyl-6-methoxyindol-3-yl)methylphosphonate
• Synonyms: Diethyl[(6-methoxy-1-benzyl-indol-3-yl)methyl] phosphonate

Database IDs

• MDL Number: MFCD02661569
• PubChem SID: 162039876
• PubChem CID: 2773747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.224235
• LogD (pH = 7.4): 4.224235
• Log P: 4.224235
• Molar Refractivity: 107.4352 cm^3
• Polarizability: 43.267403 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true