N-[2-(6-methylpyridin-2-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase ID: 561376
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCc1nc(ccc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCc1cccc(n1)C
• InChI: InChI=1S/C21H25N3O/c1-13-10-14(2)21-19(11-13)18(16(4)24-21)12-20(25)22-9-8-17-7-5-6-15(3)23-17/h5-7,10-11,24H,8-9,12H2,1-4H3,(H,22,25)
• InChIKey: XLKYVLNPEIPUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-methylpyridin-2-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-[2-(6-methylpyridin-2-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• Synonyms: N-[2-(6-methyl-2-pyridinyl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.851048
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1206264
• LogD (pH = 7.4): 3.30656
• Log P: 3.309549
• Molar Refractivity: 101.6275 cm^3
• Polarizability: 39.895206 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.98
• LOG S: -2.89
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5