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

• ChemBase ID: 74955
• Molecular Formular: C14H20NO3P
• Molecular Mass: 281.287261
• Monoisotopic Mass: 281.11808014
• SMILES: n1(c2c(cccc2)c(c1)CP(=O)(OCC)OCC)C
• Canonical SMILES: CCOP(=O)(Cc1cn(c2c1cccc2)C)OCC
• InChI: InChI=1S/C14H20NO3P/c1-4-17-19(16,18-5-2)11-12-10-15(3)14-9-7-6-8-13(12)14/h6-10H,4-5,11H2,1-3H3
• InChIKey: LVROGTVOJZRELR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02093108
• PubChem SID: 162039873
• PubChem CID: 2773743

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6944785
• LogD (pH = 7.4): 2.6944785
• Log P: 2.6944785
• Molar Refractivity: 76.3594 cm^3
• Polarizability: 31.153074 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true