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

• ChemBase ID: 202529
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C19H20N2O2/c1-13-8-9-14(23-13)10-11-19-18(2,3)15-6-4-5-7-16(15)21(19)12-17(22)20-19/h4-11H,12H2,1-3H3,(H,20,22)/b11-10+
• InChIKey: HJXJNLYNLOHGPE-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258439
• PubChem CID: 5917044

CALCULATED PROPERTIES

• Acid pKa: 10.723943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.741723
• LogD (pH = 7.4): 3.741543
• Log P: 3.7417254
• Molar Refractivity: 90.8174 cm^3
• Polarizability: 34.003746 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds