2-(3-acetyl-2-methyl-5-phenyl-1H-pyrrol-1-yl)acetic acid

• ChemBase ID: 35238
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: n1(c(cc(c1C)C(=O)C)c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(cc(c1C)C(=O)C)c1ccccc1
• InChI: InChI=1S/C15H15NO3/c1-10-13(11(2)17)8-14(16(10)9-15(18)19)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,18,19)
• InChIKey: PVLWJYNJIAWGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetyl-2-methyl-5-phenyl-1H-pyrrol-1-yl)acetic acid
• IUPAC Traditional name: (3-acetyl-2-methyl-5-phenylpyrrol-1-yl)acetic acid
• Synonyms: (3-Acetyl-2-methyl-5-phenyl-1H-pyrrol-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD08690578
• PubChem SID: 160998545
• PubChem CID: 15877240

CALCULATED PROPERTIES

• Acid pKa: 4.250902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80858994
• LogD (pH = 7.4): -0.9189601
• Log P: 2.0792246
• Molar Refractivity: 72.3643 cm^3
• Polarizability: 28.666407 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false