2-chloro-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one

• ChemBase ID: 251249
• Molecular Formular: C17H18ClNO
• Molecular Mass: 287.78392
• Monoisotopic Mass: 287.10769188
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc2c(cc1)CCC2
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C17H18ClNO/c1-11-8-16(17(20)10-18)12(2)19(11)15-7-6-13-4-3-5-14(13)9-15/h6-9H,3-5,10H2,1-2H3
• InChIKey: ZMKIBFLIKLQOOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone
• Synonyms: 2-chloro-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one

Database IDs

• MDL Number: MFCD06680114
• PubChem SID: 164307159
• PubChem CID: 4844159

CALCULATED PROPERTIES

• Acid pKa: 15.319799
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3171
• LogD (pH = 7.4): 3.3171
• Log P: 3.3171
• Molar Refractivity: 94.147 cm^3
• Polarizability: 32.02921 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.843

Product Information

• Purity: 95%