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

C13H15ClN2O3 — CID 86732582

IUPACmethyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1c(C)nc2[nH]c(C)c(C)c2c1Cl
InChIInChI=1S/C13H15ClN2O3/c1-5-6(2)15-12-8(5)10(14)9(7(3)16-12)11(17)13(18)19-4/h11,17H,1-4H3,(H,15,16)
InChIKeyIWZKIKGWEZTIGE-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.35
Rot. Bonds2

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

methyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetate (PubChem CID 86732582) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is methyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetate
PubChem CID86732582
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Namemethyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1c(C)nc2[nH]c(C)c(C)c2c1Cl
InChIInChI=1S/C13H15ClN2O3/c1-5-6(2)15-12-8(5)10(14)9(7(3)16-12)11(17)13(18)19-4/h11,17H,1-4H3,(H,15,16)
InChIKeyIWZKIKGWEZTIGE-UHFFFAOYSA-N
XLogP2.35
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-hydroxyacetate?
The IUPAC name of methyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetate (CID 86732582) is methyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetate 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-hydroxyacetate?
The InChIKey is IWZKIKGWEZTIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-5-6(2)15-12-8(5)10(14)9(7(3)16-12)11(17)13(18)19-4/h11,17H,1-4H3,(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-hydroxyacetate?
methyl 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetate has a molecular weight of 282.73 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 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-hydroxyacetate is sourced from PubChem (CID 86732582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).