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

• ChemBase ID: 224686
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: c1(=O)n(cnc2c1cccc2)CCNC(=O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H18N4O2/c25-19(11-14-12-22-17-7-3-1-5-15(14)17)21-9-10-24-13-23-18-8-4-2-6-16(18)20(24)26/h1-8,12-13,22H,9-11H2,(H,21,25)
• InChIKey: BGZDARHHYSFCLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-N-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(1H-indol-3-yl)-N-[2-(4-oxoquinazolin-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164280596
• PubChem CID: 52905200

CALCULATED PROPERTIES

• Acid pKa: 15.264739
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9012161
• LogD (pH = 7.4): 1.9033551
• Log P: 1.9033824
• Molar Refractivity: 100.9981 cm^3
• Polarizability: 38.348717 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds