1-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

• ChemBase ID: 36161
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1(c2c(c(c1)C=O)cccn2)CC
• Canonical SMILES: O=Cc1cn(c2c1cccn2)CC
• InChI: InChI=1S/C10H10N2O/c1-2-12-6-8(7-13)9-4-3-5-11-10(9)12/h3-7H,2H2,1H3
• InChIKey: NROJKEJQAXVVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
• IUPAC Traditional name: 1-ethylpyrrolo[2,3-b]pyridine-3-carbaldehyde
• Synonyms: 1-Ethyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

Database IDs

• CAS Number: 171919-36-1
• MDL Number: MFCD12027509
• PubChem SID: 160999468
• PubChem CID: 10329796

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5093566
• LogD (pH = 7.4): 1.514715
• Log P: 1.5147839
• Molar Refractivity: 51.1695 cm^3
• Polarizability: 19.47856 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false