2,4,5-trimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 124405
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: n1(c(c(c(c1C)C)C=O)C)Cc1cnccc1
• Canonical SMILES: O=Cc1c(C)n(c(c1C)C)Cc1cccnc1
• InChI: InChI=1S/C14H16N2O/c1-10-11(2)16(12(3)14(10)9-17)8-13-5-4-6-15-7-13/h4-7,9H,8H2,1-3H3
• InChIKey: YTGMWFUEYYPRHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,4,5-trimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carbaldehyde
• Synonyms: 2,4,5-trimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrole-3-carbaldehyde

Database IDs

• PubChem SID: 162218758
• PubChem CID: 30030292

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2380593
• LogD (pH = 7.4): 2.4058788
• Log P: 2.408653
• Molar Refractivity: 70.0938 cm^3
• Polarizability: 25.681425 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true