ethyl 6-chloro-1,2-dimethylpyrrolo[2,3-b]pyridine-3-carboxylate

C12H13ClN2O2 — CID 170073021

IUPACethyl 6-chloro-1,2-dimethylpyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2nc(Cl)ccc12
InChIInChI=1S/C12H13ClN2O2/c1-4-17-12(16)10-7(2)15(3)11-8(10)5-6-9(13)14-11/h5-6H,4H2,1-3H3
InChIKeySPOFKLFLTYKSLO-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.71
Rot. Bonds2

About ethyl 6-chloro-1,2-dimethylpyrrolo[2,3-b]pyridine-3-carboxylate

ethyl 6-chloro-1,2-dimethylpyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 170073021) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is ethyl 6-chloro-1,2-dimethylpyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1,2-dimethylpyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID170073021
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Nameethyl 6-chloro-1,2-dimethylpyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2nc(Cl)ccc12
InChIInChI=1S/C12H13ClN2O2/c1-4-17-12(16)10-7(2)15(3)11-8(10)5-6-9(13)14-11/h5-6H,4H2,1-3H3
InChIKeySPOFKLFLTYKSLO-UHFFFAOYSA-N
XLogP2.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-1,2-dimethylpyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-1,2-dimethylpyrrolo[2,3-b]pyridine-3-carboxylate (CID 170073021) is ethyl 6-chloro-1,2-dimethylpyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1,2-dimethylpyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-1,2-dimethylpyrrolo[2,3-b]pyridine-3-carboxylate is CCOC(=O)c1c(C)n(C)c2nc(Cl)ccc12.
What is the InChIKey of ethyl 6-chloro-1,2-dimethylpyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is SPOFKLFLTYKSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-4-17-12(16)10-7(2)15(3)11-8(10)5-6-9(13)14-11/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 6-chloro-1,2-dimethylpyrrolo[2,3-b]pyridine-3-carboxylate?
ethyl 6-chloro-1,2-dimethylpyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 252.70 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1,2-dimethylpyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 170073021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).