1-[(2-chlorophenyl)methyl]-1H-indole

• ChemBase ID: 116564
• Molecular Formular: C15H12ClN
• Molecular Mass: 241.71548
• Monoisotopic Mass: 241.06582707
• SMILES: n1(ccc2c1cccc2)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1Cn1ccc2c1cccc2
• InChI: InChI=1S/C15H12ClN/c16-14-7-3-1-6-13(14)11-17-10-9-12-5-2-4-8-15(12)17/h1-10H,11H2
• InChIKey: ZDPABBCSBXKBNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-1H-indole
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]indole
• Synonyms: 1-(2-Chlorobenzyl)-1H-indole

Database IDs

• MDL Number: MFCD04345716
• PubChem SID: 162101616
• PubChem CID: 967126

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 4.624202
• LogD (pH = 7.4): 4.624202
• Log P: 4.624202
• Molar Refractivity: 71.4586 cm^3
• Polarizability: 28.815245 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 0

PROPERTIES

Physical Property

• Partition Coefficient: 5.043

Product Information

• Purity: 95+%