5-methoxy-2-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-indole

• ChemBase ID: 716846
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C19H19N3O2/c1-24-14-7-8-15-13(11-14)12-17(21-15)19(23)22-10-4-6-18(22)16-5-2-3-9-20-16/h2-3,5,7-9,11-12,18,21H,4,6,10H2,1H3
• InChIKey: LTYQWGLBKNGCAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 5-methoxy-2-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-indole
• Synonyms: 5-methoxy-2-[(2-pyridin-2-ylpyrrolidin-1-yl)carbonyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.64201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3240945
• LogD (pH = 7.4): 2.3381715
• Log P: 2.3383565
• Molar Refractivity: 91.5768 cm^3
• Polarizability: 36.222523 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.42
• LOG S: -0.6
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3