3-[N-benzyl-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]propanamide

• ChemBase ID: 346790
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N(CCC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)CCN(C(=O)Cc1c(C)[nH]c2c1cc(C)cc2C)Cc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-15-11-16(2)23-20(12-15)19(17(3)25-23)13-22(28)26(10-9-21(24)27)14-18-7-5-4-6-8-18/h4-8,11-12,25H,9-10,13-14H2,1-3H3,(H2,24,27)
• InChIKey: GZVRKWWIGGJFHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[N-benzyl-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]propanamide
• IUPAC Traditional name: 3-[N-benzyl-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]propanamide
• Synonyms: N~3~-benzyl-N~3~-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.320272
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2090962
• LogD (pH = 7.4): 3.2090962
• Log P: 3.2090962
• Molar Refractivity: 112.5186 cm^3
• Polarizability: 43.89943 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.07
• LOG S: -4.57
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 7