diethyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)propanedioate

C14H15BrN2O4 — CID 138964853

IUPACdiethyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc2cc(Br)cnc2[nH]1
InChIInChI=1S/C14H15BrN2O4/c1-3-20-13(18)11(14(19)21-4-2)10-6-8-5-9(15)7-16-12(8)17-10/h5-7,11H,3-4H2,1-2H3,(H,16,17)
InChIKeyDRXSCWDQIYZGNR-UHFFFAOYSA-N
MW355.19 g/mol
LogP2.54
Rot. Bonds5

About diethyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)propanedioate

diethyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)propanedioate (PubChem CID 138964853) has the molecular formula C14H15BrN2O4 and a molecular weight of 355.19 g/mol. Its IUPAC name is diethyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)propanedioate
PubChem CID138964853
Molecular FormulaC14H15BrN2O4
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Namediethyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc2cc(Br)cnc2[nH]1
InChIInChI=1S/C14H15BrN2O4/c1-3-20-13(18)11(14(19)21-4-2)10-6-8-5-9(15)7-16-12(8)17-10/h5-7,11H,3-4H2,1-2H3,(H,16,17)
InChIKeyDRXSCWDQIYZGNR-UHFFFAOYSA-N
XLogP2.54
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)propanedioate?
The IUPAC name of diethyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)propanedioate (CID 138964853) is diethyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1cc2cc(Br)cnc2[nH]1.
What is the InChIKey of diethyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)propanedioate?
The InChIKey is DRXSCWDQIYZGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4/c1-3-20-13(18)11(14(19)21-4-2)10-6-8-5-9(15)7-16-12(8)17-10/h5-7,11H,3-4H2,1-2H3,(H,16,17).
What are the key properties of diethyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)propanedioate?
diethyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)propanedioate has a molecular weight of 355.19 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)propanedioate is sourced from PubChem (CID 138964853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).