N-{2-[2-(1H-indol-3-yl)acetamido]-4-methylphenyl}pentanamide

• ChemBase ID: 706190
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)Nc1c(NC(=O)CCCC)ccc(c1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H25N3O2/c1-3-4-9-21(26)24-19-11-10-15(2)12-20(19)25-22(27)13-16-14-23-18-8-6-5-7-17(16)18/h5-8,10-12,14,23H,3-4,9,13H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: CSVSSMXUBIEIDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(1H-indol-3-yl)acetamido]-4-methylphenyl}pentanamide
• IUPAC Traditional name: N-{2-[2-(1H-indol-3-yl)acetamido]-4-methylphenyl}pentanamide
• Synonyms: N-{2-[(1H-indol-3-ylacetyl)amino]-4-methylphenyl}pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.626396
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 4.484863
• LogD (pH = 7.4): 4.4848604
• Log P: 4.484863
• Molar Refractivity: 110.4625 cm^3
• Polarizability: 42.19413 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.58
• LOG S: -4.91
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 7