diethyl 3-chloro-1H-pyrrolo[2,3-b]pyridine-2,6-dicarboxylate

C13H13ClN2O4 — CID 130338818

IUPACdiethyl 3-chloro-1H-pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1ccc2c(Cl)c(C(=O)OCC)[nH]c2n1
InChIInChI=1S/C13H13ClN2O4/c1-3-19-12(17)8-6-5-7-9(14)10(13(18)20-4-2)16-11(7)15-8/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyKLRFVJJWZXIHFV-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.57
Rot. Bonds4

About diethyl 3-chloro-1H-pyrrolo[2,3-b]pyridine-2,6-dicarboxylate

diethyl 3-chloro-1H-pyrrolo[2,3-b]pyridine-2,6-dicarboxylate (PubChem CID 130338818) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is diethyl 3-chloro-1H-pyrrolo[2,3-b]pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-chloro-1H-pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
PubChem CID130338818
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Namediethyl 3-chloro-1H-pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1ccc2c(Cl)c(C(=O)OCC)[nH]c2n1
InChIInChI=1S/C13H13ClN2O4/c1-3-19-12(17)8-6-5-7-9(14)10(13(18)20-4-2)16-11(7)15-8/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyKLRFVJJWZXIHFV-UHFFFAOYSA-N
XLogP2.57
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 164958293
ethyl 6-amino-5-chloropyridine-2-carboxylate
CID 138112595
ethyl 6-chloro-5-fluoropyridine-2-carboxylate
CID 46311494
ethyl 6-bromo-5-chloropyridine-2-carboxylate
CID 46311447
ethyl 3,4-dichloro-1H-pyrrole-2-carboxylate
CID 130007030
ethyl 1-methyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-6-carboxylate
CID 131421085
ethyl 5-chloro-6-(trifluoromethyl)pyridine-2-carboxylate
CID 133097674
ethyl 6-amino-5-hydroxypyridine-2-carboxylate
CID 126988656
ethyl 8-chloro-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate
CID 12823093
ethyl 6-bromo-5-hydroxypyridine-2-carboxylate
CID 117272848
tetraethyl 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetracarboxylate
CID 177385987
ethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate
CID 135395277

Frequently Asked Questions

What is the IUPAC name of diethyl 3-chloro-1H-pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?
The IUPAC name of diethyl 3-chloro-1H-pyrrolo[2,3-b]pyridine-2,6-dicarboxylate (CID 130338818) is diethyl 3-chloro-1H-pyrrolo[2,3-b]pyridine-2,6-dicarboxylate.
What is the SMILES notation for diethyl 3-chloro-1H-pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?
The canonical SMILES for diethyl 3-chloro-1H-pyrrolo[2,3-b]pyridine-2,6-dicarboxylate is CCOC(=O)c1ccc2c(Cl)c(C(=O)OCC)[nH]c2n1.
What is the InChIKey of diethyl 3-chloro-1H-pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?
The InChIKey is KLRFVJJWZXIHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-3-19-12(17)8-6-5-7-9(14)10(13(18)20-4-2)16-11(7)15-8/h5-6H,3-4H2,1-2H3,(H,15,16).
What are the key properties of diethyl 3-chloro-1H-pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?
diethyl 3-chloro-1H-pyrrolo[2,3-b]pyridine-2,6-dicarboxylate has a molecular weight of 296.71 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-chloro-1H-pyrrolo[2,3-b]pyridine-2,6-dicarboxylate is sourced from PubChem (CID 130338818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).