1,3-bis(2-methyl-2,3-dihydro-1H-indol-1-yl)propane-1,3-dione

• ChemBase ID: 229174
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: N1(C(=O)CC(=O)N2C(Cc3c2cccc3)C)C(Cc2c1cccc2)C
• Canonical SMILES: CC1Cc2c(N1C(=O)CC(=O)N1C(C)Cc3c1cccc3)cccc2
• InChI: InChI=1S/C21H22N2O2/c1-14-11-16-7-3-5-9-18(16)22(14)20(24)13-21(25)23-15(2)12-17-8-4-6-10-19(17)23/h3-10,14-15H,11-13H2,1-2H3
• InChIKey: PIDBDJKWPZYYTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(2-methyl-2,3-dihydro-1H-indol-1-yl)propane-1,3-dione
• IUPAC Traditional name: 1,3-bis(2-methyl-2,3-dihydroindol-1-yl)propane-1,3-dione
• Synonyms: 1,3-Bis-(2-methyl-2,3-dihydro-indol-1-yl)-propane-1,3-dione

Database IDs

• MDL Number: MFCD03965284
• PubChem SID: 164285084
• PubChem CID: 3456922

CALCULATED PROPERTIES

• Acid pKa: 13.700917
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1785457
• LogD (pH = 7.4): 3.1785455
• Log P: 3.1785457
• Molar Refractivity: 97.231 cm^3
• Polarizability: 37.427025 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.024

Product Information

• Purity: 95%