1-(4-chlorobutyl)-2-phenyl-1H-indole

• ChemBase ID: 86831
• Molecular Formular: C18H18ClN
• Molecular Mass: 283.79522
• Monoisotopic Mass: 283.11277726
• SMILES: n1(c(cc2ccccc12)c1ccccc1)CCCCCl
• Canonical SMILES: ClCCCCn1c(cc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C18H18ClN/c19-12-6-7-13-20-17-11-5-4-10-16(17)14-18(20)15-8-2-1-3-9-15/h1-5,8-11,14H,6-7,12-13H2
• InChIKey: NJSKWFPAHCCJDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobutyl)-2-phenyl-1H-indole
• IUPAC Traditional name: 1-(4-chlorobutyl)-2-phenylindole
• Synonyms: 1-(4-chlorobutyl)-2-phenyl-1H-indole

Database IDs

• MDL Number: MFCD02180851
• PubChem SID: 162073947
• PubChem CID: 2800412

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1047225
• LogD (pH = 7.4): 5.1047225
• Log P: 5.1047225
• Molar Refractivity: 85.9082 cm^3
• Polarizability: 35.729362 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false