9,9-dimethyl-9a-[(E)-2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethenyl]-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase ID: 203144
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C23H24N2O2/c1-15-12-17-13-16(8-9-20(17)27-15)10-11-23-22(2,3)18-6-4-5-7-19(18)25(23)14-21(26)24-23/h4-11,13,15H,12,14H2,1-3H3,(H,24,26)/b11-10+
• InChIKey: TWCVOODGGUWAPC-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,9-dimethyl-9a-[(E)-2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethenyl]-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC Traditional name: 9,9-dimethyl-9a-[(E)-2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethenyl]-1H,3H-imidazolidino[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164259054
• PubChem CID: 6271416

CALCULATED PROPERTIES

• Acid pKa: 10.961514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7807083
• LogD (pH = 7.4): 4.7806044
• Log P: 4.7807097
• Molar Refractivity: 107.4684 cm^3
• Polarizability: 40.771027 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds