3-(4-oxo-2-{[(3E)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-3,4-dihydroquinazolin-3-yl)benzoic acid

• ChemBase ID: 190613
• Molecular Formular: C24H15N3O4
• Molecular Mass: 409.3936
• Monoisotopic Mass: 409.10625598
• SMILES: n1(c(nc2c(c1=O)cccc2)/C=C\1/C(=O)Nc2c1cccc2)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)n1c(/C=C\2/C(=O)Nc3c2cccc3)nc2c(c1=O)cccc2
• InChI: InChI=1S/C24H15N3O4/c28-22-18(16-8-1-3-10-19(16)26-22)13-21-25-20-11-4-2-9-17(20)23(29)27(21)15-7-5-6-14(12-15)24(30)31/h1-13H,(H,26,28)(H,30,31)/b18-13+
• InChIKey: MLRCWASKARVTTR-QGOAFFKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-oxo-2-{[(3E)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-3,4-dihydroquinazolin-3-yl)benzoic acid
• IUPAC Traditional name: 3-(4-oxo-2-{[(3E)-2-oxo-1H-indol-3-ylidene]methyl}quinazolin-3-yl)benzoic acid

Database IDs

• PubChem SID: 164246523
• PubChem CID: 5765357

CALCULATED PROPERTIES

• Acid pKa: 3.8967762
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0154285
• LogD (pH = 7.4): 0.40892243
• Log P: 3.6242332
• Molar Refractivity: 117.9551 cm^3
• Polarizability: 42.492672 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Cis/Trans
• Classification: Derivatives & analogs of Natural Compounds