1-tert-butyl-5-formyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

• ChemBase ID: 261650
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: n1(c2c(c(c1)C#N)cc(cn2)C=O)C(C)(C)C
• Canonical SMILES: N#Cc1cn(c2c1cc(C=O)cn2)C(C)(C)C
• InChI: InChI=1S/C13H13N3O/c1-13(2,3)16-7-10(5-14)11-4-9(8-17)6-15-12(11)16/h4,6-8H,1-3H3
• InChIKey: OTBGTILLAONBGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-5-formyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 1-tert-butyl-5-formylpyrrolo[2,3-b]pyridine-3-carbonitrile
• Synonyms: 1-tert-butyl-5-formyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD13368190
• PubChem SID: 164317560
• PubChem CID: 47002146

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0680163
• LogD (pH = 7.4): 2.0680315
• Log P: 2.0680318
• Molar Refractivity: 65.9481 cm^3
• Polarizability: 24.99407 Å^3
• Polar Surface Area: 58.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.941

Product Information

• Purity: 95%