2-(6-hydroxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(1H-indol-6-yl)acetamide

• ChemBase ID: 225861
• Molecular Formular: C19H16N4O3
• Molecular Mass: 348.35534
• Monoisotopic Mass: 348.12224039
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)O)CC(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(Cn1c(C)nc2c(c1=O)cc(cc2)O)Nc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C19H16N4O3/c1-11-21-16-5-4-14(24)9-15(16)19(26)23(11)10-18(25)22-13-3-2-12-6-7-20-17(12)8-13/h2-9,20,24H,10H2,1H3,(H,22,25)
• InChIKey: AXFWRAGCSAIYLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-hydroxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(1H-indol-6-yl)acetamide
• IUPAC Traditional name: 2-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)-N-(1H-indol-6-yl)acetamide

Database IDs

• PubChem SID: 164281771
• PubChem CID: 71691876

CALCULATED PROPERTIES

• Acid pKa: 8.650472
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6984015
• LogD (pH = 7.4): 1.6810132
• Log P: 1.7045984
• Molar Refractivity: 99.7159 cm^3
• Polarizability: 37.09859 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds