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

• ChemBase ID: 620073
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c12c(c(n(c1CCCC2=O)CCc1ccccc1)C)CC(=O)NCCO
• Canonical SMILES: OCCNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-15-17(14-20(26)22-11-13-24)21-18(8-5-9-19(21)25)23(15)12-10-16-6-3-2-4-7-16/h2-4,6-7,24H,5,8-14H2,1H3,(H,22,26)
• InChIKey: OVIGETBNSWXZNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.206786
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9258538
• LogD (pH = 7.4): 1.9258538
• Log P: 1.9258538
• Molar Refractivity: 102.8498 cm^3
• Polarizability: 38.802124 Å^3
• Polar Surface Area: 71.33 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: 1.43
• LOG S: -3.01
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7