2,5-dimethyl-1-(3-phenylpropyl)-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 122633
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: n1(c(c(cc1C)C=O)C)CCCc1ccccc1
• Canonical SMILES: O=Cc1cc(n(c1C)CCCc1ccccc1)C
• InChI: InChI=1S/C16H19NO/c1-13-11-16(12-18)14(2)17(13)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-12H,6,9-10H2,1-2H3
• InChIKey: OTPYJLGMYKETDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(3-phenylpropyl)-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethyl-1-(3-phenylpropyl)pyrrole-3-carbaldehyde
• Synonyms: 2,5-dimethyl-1-(3-phenylpropyl)-1H-pyrrole-3-carbaldehyde

Database IDs

• PubChem SID: 162216986
• PubChem CID: 17571608

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.846134
• LogD (pH = 7.4): 3.846134
• Log P: 3.846134
• Molar Refractivity: 76.5655 cm^3
• Polarizability: 28.44413 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true