ethyl 2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrole-3-carboxylate

• ChemBase ID: 120423
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: c1(c(n(c(c1)C)CCc1ccccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(n(c1C)CCc1ccccc1)C
• InChI: InChI=1S/C17H21NO2/c1-4-20-17(19)16-12-13(2)18(14(16)3)11-10-15-8-6-5-7-9-15/h5-9,12H,4,10-11H2,1-3H3
• InChIKey: GTCXPJMNEVMKOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 2,5-dimethyl-1-(2-phenylethyl)pyrrole-3-carboxylate
• Synonyms: ethyl 2,5-dimethyl-1-phenethyl-1H-pyrrole-3-carboxylate

Database IDs

• PubChem SID: 162214776
• PubChem CID: 758249

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.049348
• LogD (pH = 7.4): 4.049348
• Log P: 4.049348
• Molar Refractivity: 82.1544 cm^3
• Polarizability: 30.953396 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true