1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 249377
• Molecular Formular: C16H17NO
• Molecular Mass: 239.31228
• Monoisotopic Mass: 239.13101417
• SMILES: n1(c(cc(c1C)C=O)C)c1cc2c(cc1)CCC2
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C16H17NO/c1-11-8-15(10-18)12(2)17(11)16-7-6-13-4-3-5-14(13)9-16/h6-10H,3-5H2,1-2H3
• InChIKey: OMLYKAWORXAFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD06655752
• PubChem SID: 164305287
• PubChem CID: 4962327

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.093
• LogD (pH = 7.4): 3.093
• Log P: 3.093
• Molar Refractivity: 85.575 cm^3
• Polarizability: 28.402979 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 4.71

Product Information

• Purity: 95%