N-(1H-indol-6-yl)-6-(4-oxo-3,4-dihydroquinazolin-3-yl)hexanamide

• ChemBase ID: 222431
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(=O)n(cnc2c1cccc2)CCCCCC(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]cc2)CCCCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C22H22N4O2/c27-21(25-17-10-9-16-11-12-23-20(16)14-17)8-2-1-5-13-26-15-24-19-7-4-3-6-18(19)22(26)28/h3-4,6-7,9-12,14-15,23H,1-2,5,8,13H2,(H,25,27)
• InChIKey: PXWVEKAGXAEEFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278341
• PubChem CID: 39378087

CALCULATED PROPERTIES

• Acid pKa: 13.80682
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.372224
• LogD (pH = 7.4): 3.3742502
• Log P: 3.3742764
• Molar Refractivity: 111.9009 cm^3
• Polarizability: 42.02604 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