10,10-dimethyl-10a-[(1E,3E)-4-phenylbuta-1,3-dien-1-yl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase ID: 184004
• Molecular Formular: C23H24N2O
• Molecular Mass: 344.44946
• Monoisotopic Mass: 344.1888634
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/C=C/c1ccccc1
• Canonical SMILES: O=C1CCN2C(N1)(/C=C/C=C/c1ccccc1)C(C)(C)c1c2cccc1
• InChI: InChI=1S/C23H24N2O/c1-22(2)19-13-6-7-14-20(19)25-17-15-21(26)24-23(22,25)16-9-8-12-18-10-4-3-5-11-18/h3-14,16H,15,17H2,1-2H3,(H,24,26)/b12-8+,16-9+
• InChIKey: NPPOXVLGJKJUGA-IGXSASHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,10-dimethyl-10a-[(1E,3E)-4-phenylbuta-1,3-dien-1-yl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC Traditional name: 10,10-dimethyl-10a-[(1E,3E)-4-phenylbuta-1,3-dien-1-yl]-1H,3H,4H-pyrimido[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164239914
• PubChem CID: 6302995

CALCULATED PROPERTIES

• Acid pKa: 11.368345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2461452
• LogD (pH = 7.4): 5.2461047
• Log P: 5.2461457
• Molar Refractivity: 108.2948 cm^3
• Polarizability: 40.701183 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds