N-(1H-indol-2-ylmethyl)-4-pentanamidobenzamide

• ChemBase ID: 627238
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: [nH]1c(cc2c1cccc2)CNC(=O)c1ccc(NC(=O)CCCC)cc1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N3O2/c1-2-3-8-20(25)24-17-11-9-15(10-12-17)21(26)22-14-18-13-16-6-4-5-7-19(16)23-18/h4-7,9-13,23H,2-3,8,14H2,1H3,(H,22,26)(H,24,25)
• InChIKey: GOGMYJAYOOESQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-2-ylmethyl)-4-pentanamidobenzamide
• IUPAC Traditional name: N-(1H-indol-2-ylmethyl)-4-pentanamidobenzamide
• Synonyms: N-(1H-indol-2-ylmethyl)-4-(pentanoylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.587492
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.618182
• LogD (pH = 7.4): 3.6181817
• Log P: 3.618182
• Molar Refractivity: 104.3016 cm^3
• Polarizability: 40.214672 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: 3.72
• LOG S: -4.92
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 7