N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 475899
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C(N1CCCC1)c1cnccc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C23H28N4O/c1-3-20-16(2)19-13-17(8-9-21(19)26-20)14-25-23(28)22(27-11-4-5-12-27)18-7-6-10-24-15-18/h6-10,13,15,22,26H,3-5,11-12,14H2,1-2H3,(H,25,28)
• InChIKey: MZKKBJQUGGWPLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.312121
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5423652
• LogD (pH = 7.4): 3.0460498
• Log P: 3.2681808
• Molar Refractivity: 112.9476 cm^3
• Polarizability: 44.522705 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -3.22
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6