(2E)-3-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid

• ChemBase ID: 279674
• Molecular Formular: C18H19NO2
• Molecular Mass: 281.34896
• Monoisotopic Mass: 281.14157885
• SMILES: n1(c(cc(c1C)/C=C/C(=O)O)C)c1cc2c(cc1)CCC2
• Canonical SMILES: OC(=O)/C=C/c1cc(n(c1C)c1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C18H19NO2/c1-12-10-15(7-9-18(20)21)13(2)19(12)17-8-6-14-4-3-5-16(14)11-17/h6-11H,3-5H2,1-2H3,(H,20,21)/b9-7+
• InChIKey: AOIZOMFCLNEJPH-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]acrylic acid

Database IDs

• MDL Number: MFCD08444754
• PubChem SID: 164335584
• PubChem CID: 16228192

CALCULATED PROPERTIES

• Acid pKa: 4.6606836
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8745894
• LogD (pH = 7.4): 1.0789223
• Log P: 3.772
• Molar Refractivity: 95.9929 cm^3
• Polarizability: 32.349625 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.401

Product Information

• Purity: 95%