1,7,7-trimethyl-4-(2-methyl-2,3-dihydro-1H-indole-1-carbonyl)bicyclo[2.2.1]heptan-2-one

• ChemBase ID: 193225
• Molecular Formular: C20H25NO2
• Molecular Mass: 311.418
• Monoisotopic Mass: 311.18852905
• SMILES: C12(C(=O)N3C(Cc4c3cccc4)C)C(C(C(=O)C1)(CC2)C)(C)C
• Canonical SMILES: CC1Cc2c(N1C(=O)C13CCC(C3(C)C)(C(=O)C1)C)cccc2
• InChI: InChI=1S/C20H25NO2/c1-13-11-14-7-5-6-8-15(14)21(13)17(23)20-10-9-19(4,16(22)12-20)18(20,2)3/h5-8,13H,9-12H2,1-4H3
• InChIKey: UCCZEJKEPKONPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7,7-trimethyl-4-(2-methyl-2,3-dihydro-1H-indole-1-carbonyl)bicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: 1,7,7-trimethyl-4-(2-methyl-2,3-dihydroindole-1-carbonyl)bicyclo[2.2.1]heptan-2-one

Database IDs

• PubChem SID: 164249135
• PubChem CID: 2898262

CALCULATED PROPERTIES

• Acid pKa: 17.130728
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7995567
• LogD (pH = 7.4): 3.7995567
• Log P: 3.7995567
• Molar Refractivity: 89.8059 cm^3
• Polarizability: 35.1896 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds