N-methyl-2-{2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamido}acetamide

• ChemBase ID: 792810
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c12c(c(n(c1CCCC2=O)CCc1ccccc1)C)CC(=O)NCC(=O)NC
• Canonical SMILES: CNC(=O)CNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-15-17(13-20(27)24-14-21(28)23-2)22-18(9-6-10-19(22)26)25(15)12-11-16-7-4-3-5-8-16/h3-5,7-8H,6,9-14H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: WBERXWSKDFIZLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamido}acetamide
• IUPAC Traditional name: N-methyl-2-{2-[2-methyl-4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indol-3-yl]acetamido}acetamide
• Synonyms: N~1~-methyl-N~2~-{[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.927712
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5106727
• LogD (pH = 7.4): 1.5106715
• Log P: 1.5106727
• Molar Refractivity: 109.361 cm^3
• Polarizability: 41.236862 Å^3
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.61
• LOG S: -3.36
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7