methyl 3-[2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamido]propanoate

• ChemBase ID: 503342
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: c12c(n(c(c1CC(=O)NCCC(=O)OC)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCCC(=O)OC
• InChI: InChI=1S/C20H30N2O4/c1-6-9-22-13(2)14(10-17(24)21-8-7-18(25)26-5)19-15(22)11-20(3,4)12-16(19)23/h6-12H2,1-5H3,(H,21,24)
• InChIKey: FWDMGLNIRFILQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamido]propanoate
• IUPAC Traditional name: methyl 3-[2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamido]propanoate
• Synonyms: methyl N-[(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]-beta-alaninate

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.655304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9301082
• LogD (pH = 7.4): 1.9301082
• Log P: 1.9301082
• Molar Refractivity: 101.0393 cm^3
• Polarizability: 38.658344 Å^3
• Polar Surface Area: 77.4 Å^2
• Rotatable Bonds: 8

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -5.24
• Polar Surface Area: 77.4 Å^2
• Rotatable Bonds: 5