structure of 3-Formyl-1H-pyrrolo[2,3-B]pyridine-4-carbonitrile

3-Formyl-1H-pyrrolo[2,3-B]pyridine-4-carbonitrile

CAS No.: 1000340-48-6
M. Wt: 171.156
M. Fa: C9H5N3O
InChI Key: VNBJUECAQIIQLQ-UHFFFAOYSA-N
Appearance: Red-brown Solid

Names and Identifiers of 1000340-48-6

CAS Number

1000340-48-6

MDL Number

MFCD09880140

IUPAC Name

3-formyl-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

InChI

InChI=1S/C9H5N3O/c10-3-6-1-2-11-9-8(6)7(5-13)4-12-9/h1-2,4-5H,(H,11,12)

InChIKey

VNBJUECAQIIQLQ-UHFFFAOYSA-N

Canonical SMILES

C1=CN=C2C(=C1C#N)C(=CN2)C=O

UNSPSC Code

12352100

Physical and chemical properties of 1000340-48-6

Density

1.4±0.1 g/cm3

Exact Mass

171.043259

H Bond Acceptors

3

H Bond Donors

1

Index of Refraction

1.683

LogP

1.99

Molecular Formula

C9H5N3O

Molecular Weight

171.156

PSA

69.54000

Storage condition

under inert gas (nitrogen or Argon) at 2-8°C

Safety Information of 1000340-48-6

Pictograms

Signal Word

 Warning

Safety Data Sheet
Supports customized editing of SDS information and downloading in PDF documents.

Applications of 1000340-48-6

3-Formyl-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile has several applications across various fields:

  • Pharmaceutical Development: Due to its potential biological activities, it is being investigated for use in developing new drugs targeting infections or cancer.
  • Material Science: The compound's unique properties make it suitable for use in organic electronics or as a building block in polymer synthesis .

Interaction Studies of 1000340-48-6

Interaction studies involving 3-formyl-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile focus on its binding affinities with various biological targets. Preliminary data suggest that it may interact with specific enzymes or receptors, which could inform its potential therapeutic uses. Detailed interaction studies using techniques such as molecular docking and spectroscopy are essential to map these interactions accurately .

Biological Activity of 1000340-48-6

Research into the biological activity of 3-formyl-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile has indicated potential pharmacological properties. Its structure suggests that it may exhibit:

  • Antimicrobial Activity: Compounds with similar heterocyclic structures often show activity against various pathogens.
  • Anticancer Properties: Preliminary studies suggest that derivatives of this compound may inhibit cancer cell proliferation .

Physical sample testing spectrum (NMR) of 1000340-48-6

Physical sample testing spectrum (NMR) of 1000340-48-6