3-(2-methyl-1H-indol-1-yl)-N-[1-(4-methylpyridin-2-yl)propyl]propanamide

• ChemBase ID: 385560
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NC(c1nccc(c1)C)CC
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C21H25N3O/c1-4-18(19-13-15(2)9-11-22-19)23-21(25)10-12-24-16(3)14-17-7-5-6-8-20(17)24/h5-9,11,13-14,18H,4,10,12H2,1-3H3,(H,23,25)
• InChIKey: QUWWOZDXSLAQTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-indol-1-yl)-N-[1-(4-methylpyridin-2-yl)propyl]propanamide
• IUPAC Traditional name: 3-(2-methylindol-1-yl)-N-[1-(4-methylpyridin-2-yl)propyl]propanamide
• Synonyms: 3-(2-methyl-1H-indol-1-yl)-N-[1-(4-methylpyridin-2-yl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.957783
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7427883
• LogD (pH = 7.4): 3.8188858
• Log P: 3.8199553
• Molar Refractivity: 100.6864 cm^3
• Polarizability: 40.054634 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.96
• LOG S: -3.73
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6