2-(3-acetyl-1H-indol-1-yl)-N-[2-(3-methylpyridin-2-yl)ethyl]butanamide

• ChemBase ID: 380166
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)NCCc1ncccc1C)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C22H25N3O2/c1-4-20(22(27)24-13-11-19-15(2)8-7-12-23-19)25-14-18(16(3)26)17-9-5-6-10-21(17)25/h5-10,12,14,20H,4,11,13H2,1-3H3,(H,24,27)
• InChIKey: UDPLHKBVLQDMLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetyl-1H-indol-1-yl)-N-[2-(3-methylpyridin-2-yl)ethyl]butanamide
• IUPAC Traditional name: 2-(3-acetylindol-1-yl)-N-[2-(3-methylpyridin-2-yl)ethyl]butanamide
• Synonyms: 2-(3-acetyl-1H-indol-1-yl)-N-[2-(3-methylpyridin-2-yl)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.18524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0468647
• LogD (pH = 7.4): 3.1760929
• Log P: 3.1780415
• Molar Refractivity: 105.9395 cm^3
• Polarizability: 42.00907 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -3.13
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 7