2-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-3,5,7-trimethyl-1H-indole

• ChemBase ID: 861771
• Molecular Formular: C22H23FN2O
• Molecular Mass: 350.4292232
• Monoisotopic Mass: 350.17944159
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CC(c2c(F)cccc2)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C22H23FN2O/c1-13-10-14(2)20-18(11-13)15(3)21(24-20)22(26)25-9-8-16(12-25)17-6-4-5-7-19(17)23/h4-7,10-11,16,24H,8-9,12H2,1-3H3
• InChIKey: DZWJEZXHMKQDGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-3,5,7-trimethyl-1H-indole
• IUPAC Traditional name: 2-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-3,5,7-trimethyl-1H-indole
• Synonyms: 2-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}-3,5,7-trimethyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.056321
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8775415
• LogD (pH = 7.4): 4.8775415
• Log P: 4.8775415
• Molar Refractivity: 103.3414 cm^3
• Polarizability: 39.546417 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.46
• LOG S: -4.71
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2