ethyl 4-(4-hydroxy-2,6-dioxo-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,6-tetrahydropyrimidin-1-yl)benzoate

• ChemBase ID: 212627
• Molecular Formular: C24H22N4O5
• Molecular Mass: 446.45528
• Monoisotopic Mass: 446.15901982
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(C(=O)OCC)cc1)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: CCOC(=O)c1ccc(cc1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C24H22N4O5/c1-2-33-23(31)13-7-9-14(10-8-13)28-22(30)18(21(29)27-24(28)32)20-19-16(11-12-25-20)15-5-3-4-6-17(15)26-19/h3-10,20,25-26,29H,2,11-12H2,1H3,(H,27,32)
• InChIKey: WQMWDRSNVHNKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-hydroxy-2,6-dioxo-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,6-tetrahydropyrimidin-1-yl)benzoate
• IUPAC Traditional name: ethyl 4-(4-hydroxy-2,6-dioxo-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-3H-pyrimidin-1-yl)benzoate

Database IDs

• PubChem SID: 164268537
• PubChem CID: 4965422

CALCULATED PROPERTIES

• Acid pKa: 5.6591015
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.9602294
• LogD (pH = 7.4): 1.1856512
• Log P: 1.2572454
• Molar Refractivity: 129.8163 cm^3
• Polarizability: 47.045654 Å^3
• Polar Surface Area: 123.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds