ethyl 6-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C10H8BrClN2O2 — CID 164958293

IUPACethyl 6-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1[nH]c2nc(Br)ccc2c1Cl
InChIInChI=1S/C10H8BrClN2O2/c1-2-16-10(15)8-7(12)5-3-4-6(11)13-9(5)14-8/h3-4H,2H2,1H3,(H,13,14)
InChIKeyBLXQGSHIHSUADN-UHFFFAOYSA-N
MW303.54 g/mol
LogP3.16
Rot. Bonds2

About ethyl 6-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 6-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 164958293) has the molecular formula C10H8BrClN2O2 and a molecular weight of 303.54 g/mol. Its IUPAC name is ethyl 6-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID164958293
Molecular FormulaC10H8BrClN2O2
Molecular Weight303.54 g/mol
Exact Mass301.95
IUPAC Nameethyl 6-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1[nH]c2nc(Br)ccc2c1Cl
InChIInChI=1S/C10H8BrClN2O2/c1-2-16-10(15)8-7(12)5-3-4-6(11)13-9(5)14-8/h3-4H,2H2,1H3,(H,13,14)
InChIKeyBLXQGSHIHSUADN-UHFFFAOYSA-N
XLogP3.16
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 164958293) is ethyl 6-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1[nH]c2nc(Br)ccc2c1Cl.
What is the InChIKey of ethyl 6-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is BLXQGSHIHSUADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClN2O2/c1-2-16-10(15)8-7(12)5-3-4-6(11)13-9(5)14-8/h3-4H,2H2,1H3,(H,13,14).
What are the key properties of ethyl 6-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
ethyl 6-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 303.54 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 164958293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).