3,5-dimethyl-2-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1H-indole

• ChemBase ID: 684708
• Molecular Formular: C19H19N3O
• Molecular Mass: 305.37366
• Monoisotopic Mass: 305.15281224
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(C1)c1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C19H19N3O/c1-12-5-6-17-16(8-12)13(2)18(21-17)19(23)22-10-15(11-22)14-4-3-7-20-9-14/h3-9,15,21H,10-11H2,1-2H3
• InChIKey: NZJQLZLWDHKNDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-2-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 3,5-dimethyl-2-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1H-indole
• Synonyms: 3,5-dimethyl-2-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.746968
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5161119
• LogD (pH = 7.4): 2.5995297
• Log P: 2.600734
• Molar Refractivity: 91.2271 cm^3
• Polarizability: 35.411034 Å^3
• Polar Surface Area: 48.99 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1
• Log P: 0.95
• LOG S: -0.94
• Polar Surface Area: 48.99 Å^2