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

• ChemBase ID: 182709
• Molecular Formular: C20H17N3O2
• Molecular Mass: 331.36788
• Monoisotopic Mass: 331.1320768
• SMILES: C\1(=C/c2[nH]c(=O)c3c(n2)cccc3)/C(=O)N(c2c1cccc2)CCC
• Canonical SMILES: CCCN1C(=O)/C(=C\c2nc3ccccc3c(=O)[nH]2)/c2c1cccc2
• InChI: InChI=1S/C20H17N3O2/c1-2-11-23-17-10-6-4-7-13(17)15(20(23)25)12-18-21-16-9-5-3-8-14(16)19(24)22-18/h3-10,12H,2,11H2,1H3,(H,21,22,24)/b15-12-
• InChIKey: HAGYZVCWBVVOAS-QINSGFPZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238619
• PubChem CID: 5758527

CALCULATED PROPERTIES

• Acid pKa: 9.724781
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8282087
• LogD (pH = 7.4): 2.8266053
• Log P: 2.8284123
• Molar Refractivity: 98.4131 cm^3
• Polarizability: 35.911983 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