2-(4-methoxyphenyl)-1H-indole

• ChemBase ID: 115667
• Molecular Formular: C15H13NO
• Molecular Mass: 223.26982
• Monoisotopic Mass: 223.09971404
• SMILES: c1([nH]c2c(c1)cccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C15H13NO/c1-17-13-8-6-11(7-9-13)15-10-12-4-2-3-5-14(12)16-15/h2-10,16H,1H3
• InChIKey: BHCBPEBRFMLOND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-1H-indole
• IUPAC Traditional name: 2-(4-methoxyphenyl)-1H-indole
• Synonyms: 2-(4-Methoxyphenyl)-1H-indole

Database IDs

• CAS Number: 5784-95-2
• MDL Number: MFCD00443483
• PubChem SID: 162100438
• PubChem CID: 231244

CALCULATED PROPERTIES

• Acid pKa: 15.170728
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.481563
• LogD (pH = 7.4): 3.481563
• Log P: 3.481563
• Molar Refractivity: 68.6214 cm^3
• Polarizability: 29.191547 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.189

Product Information

• Purity: 95+%