3-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-3-oxopropanenitrile

• ChemBase ID: 232309
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: c1(c(n(c(c1)C)CCc1ccccc1)C)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1cc(n(c1C)CCc1ccccc1)C
• InChI: InChI=1S/C17H18N2O/c1-13-12-16(17(20)8-10-18)14(2)19(13)11-9-15-6-4-3-5-7-15/h3-7,12H,8-9,11H2,1-2H3
• InChIKey: DTDJIHQSCUEWAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-3-oxopropanenitrile
• Synonyms: 3-(2,5-Dimethyl-1-phenethyl-1H-pyrrol-3-yl)-3-oxo-propionitrile

Database IDs

• MDL Number: MFCD04610168
• PubChem SID: 164288219
• PubChem CID: 2451162

CALCULATED PROPERTIES

• Acid pKa: 8.741666
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.196639
• LogD (pH = 7.4): 3.1775687
• Log P: 3.1968877
• Molar Refractivity: 81.1067 cm^3
• Polarizability: 30.108484 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.069

Product Information

• Purity: 95%