N-(1-methyl-1H-indol-4-yl)-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase ID: 224490
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1ccn2C)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H18N4O2/c1-23-11-9-14-17(7-4-8-18(14)23)22-19(25)10-12-24-13-21-16-6-3-2-5-15(16)20(24)26/h2-9,11,13H,10,12H2,1H3,(H,22,25)
• InChIKey: BZAZKLJZUIPQHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-indol-4-yl)-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide
• IUPAC Traditional name: N-(1-methylindol-4-yl)-3-(4-oxoquinazolin-3-yl)propanamide

Database IDs

• PubChem SID: 164280400
• PubChem CID: 52905003

CALCULATED PROPERTIES

• Acid pKa: 13.210121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4177492
• LogD (pH = 7.4): 2.4201229
• Log P: 2.4201539
• Molar Refractivity: 102.8406 cm^3
• Polarizability: 38.2597 Å^3
• Polar Surface Area: 66.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds