1-benzyl-2-methyl-1H-indole

• ChemBase ID: 116752
• Molecular Formular: C16H15N
• Molecular Mass: 221.297
• Monoisotopic Mass: 221.12044949
• SMILES: n1(c(cc2c1cccc2)C)Cc1ccccc1
• Canonical SMILES: Cc1cc2c(n1Cc1ccccc1)cccc2
• InChI: InChI=1S/C16H15N/c1-13-11-15-9-5-6-10-16(15)17(13)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3
• InChIKey: DPNOTFHCABPNQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-methyl-1H-indole
• IUPAC Traditional name: 1-benzyl-2-methylindole
• Synonyms: 1-Benzyl-2-methyl-1H-indole

Database IDs

• MDL Number: MFCD04343149
• PubChem SID: 162101602
• PubChem CID: 3307151

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2197185
• LogD (pH = 7.4): 4.2197185
• Log P: 4.2197185
• Molar Refractivity: 71.8035 cm^3
• Polarizability: 28.828463 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.749

Product Information

• Purity: 95+%