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

• ChemBase ID: 115685
• Molecular Formular: C15H13N
• Molecular Mass: 207.27042
• Monoisotopic Mass: 207.10479942
• SMILES: c1([nH]c2c(c1)cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C15H13N/c1-11-6-8-12(9-7-11)15-10-13-4-2-3-5-14(13)16-15/h2-10,16H,1H3
• InChIKey: VPXGIHGJJJBJFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-1H-indole
• IUPAC Traditional name: 2-(4-methylphenyl)-1H-indole
• Synonyms: 2-(4-Methylphenyl)-1H-indole

Database IDs

• MDL Number: MFCD00087262
• PubChem SID: 162100789
• PubChem CID: 292599

CALCULATED PROPERTIES

• Acid pKa: 15.142875
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.1526556
• LogD (pH = 7.4): 4.1526556
• Log P: 4.1526556
• Molar Refractivity: 67.1994 cm^3
• Polarizability: 28.554739 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.531

Product Information

• Purity: 95+%