1-[(3-methylphenyl)methyl]-1H-indole

• ChemBase ID: 116604
• Molecular Formular: C16H15N
• Molecular Mass: 221.297
• Monoisotopic Mass: 221.12044949
• SMILES: n1(ccc2c1cccc2)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C16H15N/c1-13-5-4-6-14(11-13)12-17-10-9-15-7-2-3-8-16(15)17/h2-11H,12H2,1H3
• InChIKey: WJRLJTUULXTWGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylphenyl)methyl]-1H-indole
• IUPAC Traditional name: 1-[(3-methylphenyl)methyl]indole
• Synonyms: 1-(3-Methylbenzyl)-1H-indole

Database IDs

• MDL Number: MFCD04343355
• PubChem SID: 162102321
• PubChem CID: 4517900

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5335784
• LogD (pH = 7.4): 4.5335784
• Log P: 4.5335784
• Molar Refractivity: 71.695 cm^3
• Polarizability: 28.83069 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.788

Product Information

• Purity: 95+%