2-ethyl 7,9-dimethyl 5,5-dimethoxy-4-oxo-1H,4H,5H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate

• ChemBase ID: 167624
• Molecular Formular: C20H20N2O9
• Molecular Mass: 432.3808
• Monoisotopic Mass: 432.11688023
• SMILES: c1c(nc2c(c1C(=O)OC)c1c(C(=O)C2(OC)OC)cc([nH]1)C(=O)OCC)C(=O)OC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)c1c(cc(nc1C(C2=O)(OC)OC)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C20H20N2O9/c1-6-31-19(26)12-8-10-14(21-12)13-9(17(24)27-2)7-11(18(25)28-3)22-15(13)20(29-4,30-5)16(10)23/h7-8,21H,6H2,1-5H3
• InChIKey: REQFOHFRVZRQRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl 7,9-dimethyl 5,5-dimethoxy-4-oxo-1H,4H,5H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
• IUPAC Traditional name: 2-ethyl 7,9-dimethyl 5,5-dimethoxy-4-oxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
• Synonyms: 4,5-Dihydro-5,5-dimethoxy-4-oxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic Acid 2-Ethyl 7,9-Dimethyl Ester; 4,5-Dihydro-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic Acid, 5,5-Dimethyl Ketal

Database IDs

• CAS Number: 1076200-02-6
• PubChem SID: 162261757
• PubChem CID: 29978611

CALCULATED PROPERTIES

• Acid pKa: 6.937472
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.2003274
• LogD (pH = 7.4): 1.7548896
• Log P: 2.213966
• Molar Refractivity: 105.0813 cm^3
• Polarizability: 41.440437 Å^3
• Polar Surface Area: 143.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Solid