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

• ChemBase ID: 225102
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(NCCn1ccc2c1cccc2)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C22H22N4O2/c27-21(23-12-15-25-14-11-17-6-1-4-9-20(17)25)10-5-13-26-16-24-19-8-3-2-7-18(19)22(26)28/h1-4,6-9,11,14,16H,5,10,12-13,15H2,(H,23,27)
• InChIKey: XHUVQHDJMRJUHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281012
• PubChem CID: 56723675

CALCULATED PROPERTIES

• Acid pKa: 15.476002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4909086
• LogD (pH = 7.4): 2.4929416
• Log P: 2.4929676
• Molar Refractivity: 110.1262 cm^3
• Polarizability: 42.037773 Å^3
• Polar Surface Area: 66.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds