2-{[2-oxo-1-(propan-2-yl)-2,3-dihydro-1H-indol-3-yl]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 219496
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: C1(=O)N(c2c(C1Cc1[nH]c(=O)c3c(n1)cccc3)cccc2)C(C)C
• Canonical SMILES: CC(N1c2ccccc2C(C1=O)Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C20H19N3O2/c1-12(2)23-17-10-6-4-7-13(17)15(20(23)25)11-18-21-16-9-5-3-8-14(16)19(24)22-18/h3-10,12,15H,11H2,1-2H3,(H,21,22,24)
• InChIKey: CEBBISLBPCVGHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-oxo-1-(propan-2-yl)-2,3-dihydro-1H-indol-3-yl]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[(1-isopropyl-2-oxo-3H-indol-3-yl)methyl]-3H-quinazolin-4-one

Database IDs

• PubChem SID: 164275406
• PubChem CID: 16409398

CALCULATED PROPERTIES

• Acid pKa: 9.899115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3732123
• LogD (pH = 7.4): 2.3724017
• Log P: 2.3735986
• Molar Refractivity: 97.4553 cm^3
• Polarizability: 36.08557 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds