10a-[(E)-2-(2-butoxyphenyl)ethenyl]-10,10-dimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase ID: 203039
• Molecular Formular: C25H30N2O2
• Molecular Mass: 390.5179
• Monoisotopic Mass: 390.23072821
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1c(OCCCC)cccc1
• Canonical SMILES: CCCCOc1ccccc1/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C25H30N2O2/c1-4-5-18-29-22-13-9-6-10-19(22)14-16-25-24(2,3)20-11-7-8-12-21(20)27(25)17-15-23(28)26-25/h6-14,16H,4-5,15,17-18H2,1-3H3,(H,26,28)/b16-14+
• InChIKey: YRTBHNTXONKCLH-JQIJEIRASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258949
• PubChem CID: 5919976

CALCULATED PROPERTIES

• Acid pKa: 11.123718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.885157
• LogD (pH = 7.4): 5.885085
• Log P: 5.885158
• Molar Refractivity: 118.313 cm^3
• Polarizability: 45.2773 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds