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

• ChemBase ID: 662802
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: c1(c2c(n(c1C)CCc1ccccc1)CCCC2=O)CC(=O)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1)C)C
• InChI: InChI=1S/C23H30N2O2/c1-16(2)24(4)22(27)15-19-17(3)25(14-13-18-9-6-5-7-10-18)20-11-8-12-21(26)23(19)20/h5-7,9-10,16H,8,11-15H2,1-4H3
• InChIKey: INNIFPWTVFGLAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.282072
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.613015
• LogD (pH = 7.4): 3.613015
• Log P: 3.613015
• Molar Refractivity: 110.6216 cm^3
• Polarizability: 41.86985 Å^3
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.59
• LOG S: -5.37
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 5