N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase ID: 218328
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCCn1cnc3c(c1=O)cccc3)c[nH]2
• InChI: InChI=1S/C23H24N4O3/c1-30-17-8-9-21-19(13-17)16(14-25-21)10-11-24-22(28)7-4-12-27-15-26-20-6-3-2-5-18(20)23(27)29/h2-3,5-6,8-9,13-15,25H,4,7,10-12H2,1H3,(H,24,28)
• InChIKey: DNTUBLRBDJNUKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC Traditional name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-(4-oxoquinazolin-3-yl)butanamide

Database IDs

• PubChem SID: 164274238
• PubChem CID: 16408299

CALCULATED PROPERTIES

• Acid pKa: 15.347153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3209746
• LogD (pH = 7.4): 2.3230076
• Log P: 2.3230336
• Molar Refractivity: 116.9713 cm^3
• Polarizability: 44.5469 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds