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

• ChemBase ID: 213432
• Molecular Formular: C25H24N4O6
• Molecular Mass: 476.48126
• Monoisotopic Mass: 476.16958451
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(C(=O)OCC)cc1)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cc(cc1)OC)O
• InChI: InChI=1S/C25H24N4O6/c1-3-35-24(32)13-4-6-14(7-5-13)29-23(31)19(22(30)28-25(29)33)21-20-16(10-11-26-21)17-12-15(34-2)8-9-18(17)27-20/h4-9,12,21,26-27,30H,3,10-11H2,1-2H3,(H,28,33)
• InChIKey: CSJPZXNBOSNJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269342
• PubChem CID: 4967287

CALCULATED PROPERTIES

• Acid pKa: 5.5107546
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.7349091
• LogD (pH = 7.4): 0.8816323
• Log P: 0.9558645
• Molar Refractivity: 136.2795 cm^3
• Polarizability: 49.575108 Å^3
• Polar Surface Area: 132.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds