2-[1-(5-chloro-3-phenyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethan-1-ol

• ChemBase ID: 461033
• Molecular Formular: C21H21ClN2O2
• Molecular Mass: 368.85664
• Monoisotopic Mass: 368.1291556
• SMILES: c1(C(=O)N2C(CCO)CCC2)c(c2c([nH]1)ccc(c2)Cl)c1ccccc1
• Canonical SMILES: OCCC1CCCN1C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C21H21ClN2O2/c22-15-8-9-18-17(13-15)19(14-5-2-1-3-6-14)20(23-18)21(26)24-11-4-7-16(24)10-12-25/h1-3,5-6,8-9,13,16,23,25H,4,7,10-12H2
• InChIKey: PCAFBHKIGXDNLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-chloro-3-phenyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(5-chloro-3-phenyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethanol
• Synonyms: 2-{1-[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]-2-pyrrolidinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.274457
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3766935
• LogD (pH = 7.4): 3.3766885
• Log P: 3.3766937
• Molar Refractivity: 104.2037 cm^3
• Polarizability: 42.146057 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.99
• LOG S: -3.59
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 4