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

• ChemBase ID: 222785
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C22H22N4O2/c27-21(23-12-11-16-14-24-19-8-3-1-6-17(16)19)10-5-13-26-15-25-20-9-4-2-7-18(20)22(26)28/h1-4,6-9,14-15,24H,5,10-13H2,(H,23,27)
• InChIKey: ALDOHWPCCKXFQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278695
• PubChem CID: 33839639

CALCULATED PROPERTIES

• Acid pKa: 15.427806
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4786458
• LogD (pH = 7.4): 2.4806788
• Log P: 2.4807048
• Molar Refractivity: 110.5081 cm^3
• Polarizability: 42.036804 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds