N-[2-(1H-indol-3-yl)ethyl]-3-pentanamidobenzamide

• ChemBase ID: 656274
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)c1cc(NC(=O)CCCC)ccc1
• Canonical SMILES: CCCCC(=O)Nc1cccc(c1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H25N3O2/c1-2-3-11-21(26)25-18-8-6-7-16(14-18)22(27)23-13-12-17-15-24-20-10-5-4-9-19(17)20/h4-10,14-15,24H,2-3,11-13H2,1H3,(H,23,27)(H,25,26)
• InChIKey: TUUCCBKSZMTMHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-3-pentanamidobenzamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-3-pentanamidobenzamide
• Synonyms: N-[2-(1H-indol-3-yl)ethyl]-3-(pentanoylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.770664
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.986842
• LogD (pH = 7.4): 3.986842
• Log P: 3.986842
• Molar Refractivity: 109.1791 cm^3
• Polarizability: 42.0614 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.85
• LOG S: -5.14
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 8