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

• ChemBase ID: 533189
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: c12c(c(n(c1CCCC2=O)CCc1ccccc1)C)CC(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-3-13-23-21(26)15-18-16(2)24(14-12-17-8-5-4-6-9-17)19-10-7-11-20(25)22(18)19/h3-6,8-9H,1,7,10-15H2,2H3,(H,23,26)
• InChIKey: UOOVDCKSKVPENH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.490295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3472056
• LogD (pH = 7.4): 3.3472056
• Log P: 3.3472056
• Molar Refractivity: 105.7202 cm^3
• Polarizability: 39.786964 Å^3
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -5.43
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 7