N'-(2,4-dimethoxyphenyl)-N-[1-(1H-indol-1-yl)propan-2-yl]propanediamide

• ChemBase ID: 569113
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: n1(ccc2c1cccc2)CC(NC(=O)CC(=O)Nc1c(cc(cc1)OC)OC)C
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CC(=O)NC(Cn1ccc2c1cccc2)C
• InChI: InChI=1S/C22H25N3O4/c1-15(14-25-11-10-16-6-4-5-7-19(16)25)23-21(26)13-22(27)24-18-9-8-17(28-2)12-20(18)29-3/h4-12,15H,13-14H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: PKKXPFQZSBGNKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2,4-dimethoxyphenyl)-N-[1-(1H-indol-1-yl)propan-2-yl]propanediamide
• IUPAC Traditional name: N'-(2,4-dimethoxyphenyl)-N-[1-(indol-1-yl)propan-2-yl]propanediamide
• Synonyms: N-(2,4-dimethoxyphenyl)-N'-[2-(1H-indol-1-yl)-1-methylethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.430556
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7453094
• LogD (pH = 7.4): 2.7453055
• Log P: 2.7453096
• Molar Refractivity: 111.4014 cm^3
• Polarizability: 43.611607 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -4.48
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 8