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

• ChemBase ID: 224631
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(=O)n(cnc2c1cccc2)CCNC(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCCc1c[nH]c2c1cccc2)NCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C22H22N4O2/c27-21(11-5-6-16-14-24-19-9-3-1-7-17(16)19)23-12-13-26-15-25-20-10-4-2-8-18(20)22(26)28/h1-4,7-10,14-15,24H,5-6,11-13H2,(H,23,27)
• InChIKey: PQPBHZKVUVDQNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280541
• PubChem CID: 52905161

CALCULATED PROPERTIES

• Acid pKa: 15.434553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.790353
• LogD (pH = 7.4): 2.7924924
• Log P: 2.7925198
• Molar Refractivity: 110.2001 cm^3
• Polarizability: 42.03692 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