2-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-3-phenyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 181422
• Molecular Formular: C23H15N3O2
• Molecular Mass: 365.3841
• Monoisotopic Mass: 365.11642674
• SMILES: n1(c(nc2c(c1=O)cccc2)/C=C/1\C(=O)Nc2c1cccc2)c1ccccc1
• Canonical SMILES: O=C1Nc2c(/C/1=C/c1nc3ccccc3c(=O)n1c1ccccc1)cccc2
• InChI: InChI=1S/C23H15N3O2/c27-22-18(16-10-4-6-12-19(16)25-22)14-21-24-20-13-7-5-11-17(20)23(28)26(21)15-8-2-1-3-9-15/h1-14H,(H,25,27)/b18-14-
• InChIKey: UTDQAYCATZFYIS-JXAWBTAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-3-phenyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-{[(3Z)-2-oxo-1H-indol-3-ylidene]methyl}-3-phenylquinazolin-4-one

Database IDs

• PubChem SID: 164237332
• PubChem CID: 5753887

CALCULATED PROPERTIES

• Acid pKa: 11.265347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9666495
• LogD (pH = 7.4): 3.966594
• Log P: 3.9666502
• Molar Refractivity: 110.6989 cm^3
• Polarizability: 40.165127 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds