N'-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]pentanediamide

• ChemBase ID: 709570
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CCCC(=O)N)C)c1ccccc1
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1)CCCC(=O)N
• InChI: InChI=1S/C22H25N3O2/c1-14-11-17(13-24-20(27)10-6-9-19(23)26)22-18(12-14)15(2)21(25-22)16-7-4-3-5-8-16/h3-5,7-8,11-12,25H,6,9-10,13H2,1-2H3,(H2,23,26)(H,24,27)
• InChIKey: AZPFTHMUVFRQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]pentanediamide
• IUPAC Traditional name: N'-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]pentanediamide
• Synonyms: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]pentanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.594291
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.073181
• LogD (pH = 7.4): 3.073181
• Log P: 3.073181
• Molar Refractivity: 107.4743 cm^3
• Polarizability: 43.52001 Å^3
• Polar Surface Area: 87.98 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: 2.57
• LOG S: -4.04
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 7