N-[2-(1H-indol-3-yl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 221659
• Molecular Formular: C19H16N4O2
• Molecular Mass: 332.35594
• Monoisotopic Mass: 332.12732577
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H16N4O2/c24-18-14-6-2-4-8-16(14)22-17(23-18)19(25)20-10-9-12-11-21-15-7-3-1-5-13(12)15/h1-8,11,21H,9-10H2,(H,20,25)(H,22,23,24)
• InChIKey: WPCYZUBSFXILMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide

Database IDs

• PubChem SID: 164277569
• PubChem CID: 17714688

CALCULATED PROPERTIES

• Acid pKa: 7.7959723
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2597215
• LogD (pH = 7.4): 2.1344306
• Log P: 2.2616644
• Molar Refractivity: 96.3578 cm^3
• Polarizability: 36.505043 Å^3
• Polar Surface Area: 86.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds