3-(4-ethylphenyl)-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 210747
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)CC)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: CCc1ccc(cc1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C23H22N4O3/c1-2-13-7-9-14(10-8-13)27-22(29)18(21(28)26-23(27)30)20-19-16(11-12-24-20)15-5-3-4-6-17(15)25-19/h3-10,20,24-25,28H,2,11-12H2,1H3,(H,26,30)
• InChIKey: LXPBXOHBFPIJAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenyl)-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 3-(4-ethylphenyl)-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164266657
• PubChem CID: 4836988

CALCULATED PROPERTIES

• Log P: 2.0987337
• Molar Refractivity: 122.6846 cm^3
• Polarizability: 44.382957 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 5.934643
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.6308694
• LogD (pH = 7.4): 2.0402303

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds