ethyl 5-{[5-(ethoxycarbonyl)-3,4-dimethyl-1H-pyrrol-2-yl]methyl}-3,4-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 181874
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: c1([nH]c(c(c1C)C)Cc1[nH]c(c(c1C)C)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C)Cc1[nH]c(c(c1C)C)C(=O)OCC
• InChI: InChI=1S/C19H26N2O4/c1-7-24-18(22)16-12(5)10(3)14(20-16)9-15-11(4)13(6)17(21-15)19(23)25-8-2/h20-21H,7-9H2,1-6H3
• InChIKey: OKJWYTQBIRWUFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{[5-(ethoxycarbonyl)-3,4-dimethyl-1H-pyrrol-2-yl]methyl}-3,4-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 5-{[5-(ethoxycarbonyl)-3,4-dimethyl-1H-pyrrol-2-yl]methyl}-3,4-dimethyl-1H-pyrrole-2-carboxylate

Database IDs

• PubChem SID: 164237784
• PubChem CID: 631414

CALCULATED PROPERTIES

• Acid pKa: 14.025879
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.294459
• LogD (pH = 7.4): 4.294459
• Log P: 4.294459
• Molar Refractivity: 98.7998 cm^3
• Polarizability: 36.707382 Å^3
• Polar Surface Area: 84.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds