5-chloro-2-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3-phenyl-1H-indole

• ChemBase ID: 635379
• Molecular Formular: C19H16ClFN2O
• Molecular Mass: 342.7945432
• Monoisotopic Mass: 342.09351904
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N1C[C@H](CC1)F
• Canonical SMILES: F[C@H]1CCN(C1)C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C19H16ClFN2O/c20-13-6-7-16-15(10-13)17(12-4-2-1-3-5-12)18(22-16)19(24)23-9-8-14(21)11-23/h1-7,10,14,22H,8-9,11H2/t14-/m0/s1
• InChIKey: DUOZBRGJSPNCIT-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3-phenyl-1H-indole
• IUPAC Traditional name: 5-chloro-2-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3-phenyl-1H-indole
• Synonyms: 5-chloro-2-{[(3S)-3-fluoro-1-pyrrolidinyl]carbonyl}-3-phenyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.276152
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6904628
• LogD (pH = 7.4): 3.690458
• Log P: 3.690463
• Molar Refractivity: 93.0016 cm^3
• Polarizability: 37.499382 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: 2.39
• LOG S: -3.74
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2