[1-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-2,5-dihydro-1H-pyrrol-2-yl]methanol

• ChemBase ID: 789361
• Molecular Formular: C20H17ClN2O2
• Molecular Mass: 352.81418
• Monoisotopic Mass: 352.09785547
• SMILES: c1(C(=O)N2C(C=CC2)CO)c(c2c([nH]1)ccc(c2)Cl)c1ccccc1
• Canonical SMILES: OCC1C=CCN1C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C20H17ClN2O2/c21-14-8-9-17-16(11-14)18(13-5-2-1-3-6-13)19(22-17)20(25)23-10-4-7-15(23)12-24/h1-9,11,15,22,24H,10,12H2
• InChIKey: HRIXXPPDHNCBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-2,5-dihydro-1H-pyrrol-2-yl]methanol
• IUPAC Traditional name: [1-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-2,5-dihydropyrrol-2-yl]methanol
• Synonyms: {1-[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.257521
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.266627
• LogD (pH = 7.4): 3.2666218
• Log P: 3.266627
• Molar Refractivity: 100.1469 cm^3
• Polarizability: 40.064026 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.51
• LOG S: -3.06
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3