methyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxoacetate

C13H13ClN2O3 — CID 86732584

IUPACmethyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c(C)nc2[nH]c(C)c(C)c2c1Cl
InChIInChI=1S/C13H13ClN2O3/c1-5-6(2)15-12-8(5)10(14)9(7(3)16-12)11(17)13(18)19-4/h1-4H3,(H,15,16)
InChIKeyXUEVGZFCVKMYIA-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.50
Rot. Bonds2

About methyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxoacetate

methyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxoacetate (PubChem CID 86732584) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is methyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxoacetate
PubChem CID86732584
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Namemethyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c(C)nc2[nH]c(C)c(C)c2c1Cl
InChIInChI=1S/C13H13ClN2O3/c1-5-6(2)15-12-8(5)10(14)9(7(3)16-12)11(17)13(18)19-4/h1-4H3,(H,15,16)
InChIKeyXUEVGZFCVKMYIA-UHFFFAOYSA-N
XLogP2.50
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxoacetate (CID 86732584) is methyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxoacetate is COC(=O)C(=O)c1c(C)nc2[nH]c(C)c(C)c2c1Cl.
What is the InChIKey of methyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxoacetate?
The InChIKey is XUEVGZFCVKMYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-5-6(2)15-12-8(5)10(14)9(7(3)16-12)11(17)13(18)19-4/h1-4H3,(H,15,16).
What are the key properties of methyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxoacetate?
methyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxoacetate has a molecular weight of 280.71 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxoacetate is sourced from PubChem (CID 86732584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).