1-{4-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one

• ChemBase ID: 200136
• Molecular Formular: C20H25NO4
• Molecular Mass: 343.4168
• Monoisotopic Mass: 343.17835829
• SMILES: c1(c(c(n(c1C)CCc1cc(c(cc1)OC)OC)C)C(=O)C)C(=O)C
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(C)c(c(c1C)C(=O)C)C(=O)C
• InChI: InChI=1S/C20H25NO4/c1-12-19(14(3)22)20(15(4)23)13(2)21(12)10-9-16-7-8-17(24-5)18(11-16)25-6/h7-8,11H,9-10H2,1-6H3
• InChIKey: CEDWOGPSKCAVLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl}ethanone

Database IDs

• PubChem SID: 164256046
• PubChem CID: 908388

CALCULATED PROPERTIES

• Acid pKa: 15.4000225
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4890156
• LogD (pH = 7.4): 2.4890156
• Log P: 2.4890156
• Molar Refractivity: 99.1125 cm^3
• Polarizability: 37.20186 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds