6-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-(1H-indol-6-yl)hexanamide

• ChemBase ID: 222512
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCCCC(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]cc2)CCCCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C22H22N4O3/c27-20(24-16-10-9-15-11-12-23-19(15)14-16)8-2-1-5-13-26-21(28)17-6-3-4-7-18(17)25-22(26)29/h3-4,6-7,9-12,14,23H,1-2,5,8,13H2,(H,24,27)(H,25,29)
• InChIKey: XKHLLRWGZWYCGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-(1H-indol-6-yl)hexanamide
• IUPAC Traditional name: 6-(2,4-dioxo-1H-quinazolin-3-yl)-N-(1H-indol-6-yl)hexanamide

Database IDs

• PubChem SID: 164278422
• PubChem CID: 39378175

CALCULATED PROPERTIES

• Acid pKa: 11.427386
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.0464816
• LogD (pH = 7.4): 4.0464435
• Log P: 4.046482
• Molar Refractivity: 112.7776 cm^3
• Polarizability: 42.507065 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds