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

C12H13ClN2O3 — CID 86732583

IUPAC2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetic acid
SMILESCc1nc2[nH]c(C)c(C)c2c(Cl)c1C(O)C(=O)O
InChIInChI=1S/C12H13ClN2O3/c1-4-5(2)14-11-7(4)9(13)8(6(3)15-11)10(16)12(17)18/h10,16H,1-3H3,(H,14,15)(H,17,18)
InChIKeySBJYHSIDKRXVLP-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.26
Rot. Bonds2

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

2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetic acid (PubChem CID 86732583) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetic acid
PubChem CID86732583
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetic acid
SMILESCc1nc2[nH]c(C)c(C)c2c(Cl)c1C(O)C(=O)O
InChIInChI=1S/C12H13ClN2O3/c1-4-5(2)14-11-7(4)9(13)8(6(3)15-11)10(16)12(17)18/h10,16H,1-3H3,(H,14,15)(H,17,18)
InChIKeySBJYHSIDKRXVLP-UHFFFAOYSA-N
XLogP2.26
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetic acid?
The IUPAC name of 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetic acid (CID 86732583) is 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetic acid is Cc1nc2[nH]c(C)c(C)c2c(Cl)c1C(O)C(=O)O.
What is the InChIKey of 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetic acid?
The InChIKey is SBJYHSIDKRXVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-4-5(2)14-11-7(4)9(13)8(6(3)15-11)10(16)12(17)18/h10,16H,1-3H3,(H,14,15)(H,17,18).
What are the key properties of 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetic acid?
2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetic acid has a molecular weight of 268.70 g/mol, XLogP of 2.26, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetic acid is sourced from PubChem (CID 86732583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).