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

• ChemBase ID: 425682
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: c12c(c(n(c1CCCC2=O)CCc1ccccc1)C)CC(=O)NCCC
• Canonical SMILES: CCCNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1
• InChI: InChI=1S/C22H28N2O2/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/h4-6,8-9H,3,7,10-15H2,1-2H3,(H,23,26)
• InChIKey: ORWWXFCMIRHTCM-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-propylacetamide
• IUPAC Traditional name: 2-[2-methyl-4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indol-3-yl]-N-propylacetamide
• Synonyms: 2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-propylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.635468
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4952862
• LogD (pH = 7.4): 3.4952862
• Log P: 3.4952862
• Molar Refractivity: 105.8301 cm^3
• Polarizability: 40.026363 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: 3.53
• LOG S: -5.69
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 5