1-cyclohexyl-2-{5H-imidazo[4,3-a]isoindol-5-yl}ethan-1-ol

• ChemBase ID: 313000
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: c1cc2c(cc1)C(n1c2cnc1)CC(C1CCCCC1)O
• Canonical SMILES: OC(C1CCCCC1)CC1c2ccccc2c2n1cnc2
• InChI: InChI=1S/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2
• InChIKey: YTRRAUACYORZLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-2-{5H-imidazo[4,3-a]isoindol-5-yl}ethan-1-ol
• IUPAC Traditional name: 1-cyclohexyl-2-{5H-imidazo[4,3-a]isoindol-5-yl}ethanol
• Synonyms: NLG919

Database IDs

• CAS Number: 1402836-58-1

CALCULATED PROPERTIES

• Acid pKa: 13.69336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5428917
• LogD (pH = 7.4): 2.973246
• Log P: 3.0005808
• Molar Refractivity: 83.7209 cm^3
• Polarizability: 33.775272 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: IDO

Product Information

• Salt Data: Free Base