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

C13H15ClN2O3 — CID 86732585

IUPACmethyl (2S)-2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetate
SMILESCOC(=O)[C@@H](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)/t11-/m0/s1
InChIKeyIWZKIKGWEZTIGE-NSHDSACASA-N
MW282.73 g/mol
LogP2.35
Rot. Bonds2

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

methyl (2S)-2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetate (PubChem CID 86732585) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is methyl (2S)-2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetate
PubChem CID86732585
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Namemethyl (2S)-2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetate
SMILESCOC(=O)[C@@H](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)/t11-/m0/s1
InChIKeyIWZKIKGWEZTIGE-NSHDSACASA-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 (2S)-2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetate?
The IUPAC name of methyl (2S)-2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetate (CID 86732585) is methyl (2S)-2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetate.
What is the SMILES notation for methyl (2S)-2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetate?
The canonical SMILES for methyl (2S)-2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetate is COC(=O)[C@@H](O)c1c(C)nc2[nH]c(C)c(C)c2c1Cl.
What is the InChIKey of methyl (2S)-2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetate?
The InChIKey is IWZKIKGWEZTIGE-NSHDSACASA-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)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetate?
methyl (2S)-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 (2S)-2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-hydroxyacetate is sourced from PubChem (CID 86732585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).