methyl 2-methyl-4-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate

• ChemBase ID: 222270
• Molecular Formular: C25H26N2O6
• Molecular Mass: 450.48374
• Monoisotopic Mass: 450.17908656
• SMILES: c1(c([nH]c(c1C(=O)OC)C)c1cc(c(c(c1)OC)OC)OC)C1C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: COC(=O)c1c(C)[nH]c(c1C1C(=O)Nc2c1cc(C)cc2)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C25H26N2O6/c1-12-7-8-16-15(9-12)20(24(28)27-16)21-19(25(29)33-6)13(2)26-22(21)14-10-17(30-3)23(32-5)18(11-14)31-4/h7-11,20,26H,1-6H3,(H,27,28)
• InChIKey: NQUKMKOPRLEDFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-4-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 2-methyl-4-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate

Database IDs

• PubChem SID: 164278180
• PubChem CID: 42648984

CALCULATED PROPERTIES

• Acid pKa: 11.128155
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.639396
• LogD (pH = 7.4): 3.6393256
• Log P: 3.639397
• Molar Refractivity: 125.6327 cm^3
• Polarizability: 48.223034 Å^3
• Polar Surface Area: 98.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Keto-Enol Tautomers (9:1)
• Classification: Derivatives & analogs of Natural Compounds