N-[2-(1H-indol-3-yl)ethyl]-6-(4-oxo-3,4-dihydroquinazolin-3-yl)hexanamide

• ChemBase ID: 222139
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: c1(=O)n(cnc2c1cccc2)CCCCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCCCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C24H26N4O2/c29-23(25-14-13-18-16-26-21-10-5-3-8-19(18)21)12-2-1-7-15-28-17-27-22-11-6-4-9-20(22)24(28)30/h3-6,8-11,16-17,26H,1-2,7,12-15H2,(H,25,29)
• InChIKey: GZEFAELCULGGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-6-(4-oxo-3,4-dihydroquinazolin-3-yl)hexanamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-6-(4-oxoquinazolin-3-yl)hexanamide

Database IDs

• PubChem SID: 164278049
• PubChem CID: 39377692

CALCULATED PROPERTIES

• Acid pKa: 15.496791
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3677893
• LogD (pH = 7.4): 3.3698163
• Log P: 3.3698423
• Molar Refractivity: 119.7101 cm^3
• Polarizability: 45.725124 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds