N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase ID: 509420
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CCn1c(=O)cccc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CCn1ccccc1=O
• InChI: InChI=1S/C20H23N3O2/c1-3-17-14(2)16-12-15(7-8-18(16)22-17)13-21-19(24)9-11-23-10-5-4-6-20(23)25/h4-8,10,12,22H,3,9,11,13H2,1-2H3,(H,21,24)
• InChIKey: NLKIRIUASFORLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC Traditional name: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-(2-oxopyridin-1-yl)propanamide
• Synonyms: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-(2-oxopyridin-1(2H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.825302
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4310076
• LogD (pH = 7.4): 2.4310076
• Log P: 2.4310076
• Molar Refractivity: 100.8589 cm^3
• Polarizability: 38.683777 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.02
• LOG S: -3.39
• Polar Surface Area: 66.89 Å^2
• Rotatable Bonds: 6