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

• ChemBase ID: 225196
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C20H18N4O2/c25-19(13-24-14-22-17-7-3-2-6-16(17)20(24)26)21-10-12-23-11-9-15-5-1-4-8-18(15)23/h1-9,11,14H,10,12-13H2,(H,21,25)
• InChIKey: KNVNQIWHLWOYFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281106
• PubChem CID: 56723752

CALCULATED PROPERTIES

• Acid pKa: 15.128053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9661561
• LogD (pH = 7.4): 1.9672792
• Log P: 1.9672935
• Molar Refractivity: 100.6718 cm^3
• Polarizability: 38.350372 Å^3
• Polar Surface Area: 66.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds