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

C17H23ClN2O3 — CID 86732586

IUPACmethyl (2S)-2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2[nH]c(C)c(C)c2c1Cl
InChIInChI=1S/C17H23ClN2O3/c1-8-9(2)19-15-11(8)13(18)12(10(3)20-15)14(16(21)22-7)23-17(4,5)6/h14H,1-7H3,(H,19,20)/t14-/m0/s1
InChIKeyHZGHIQZQGAWSDE-AWEZNQCLSA-N
MW338.84 g/mol
LogP4.17
Rot. Bonds3

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

methyl (2S)-2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86732586) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is methyl (2S)-2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID86732586
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Namemethyl (2S)-2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2[nH]c(C)c(C)c2c1Cl
InChIInChI=1S/C17H23ClN2O3/c1-8-9(2)19-15-11(8)13(18)12(10(3)20-15)14(16(21)22-7)23-17(4,5)6/h14H,1-7H3,(H,19,20)/t14-/m0/s1
InChIKeyHZGHIQZQGAWSDE-AWEZNQCLSA-N
XLogP4.17
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 54.17
H-Bond Donors ≤ 51
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-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86732586) is methyl (2S)-2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)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-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is HZGHIQZQGAWSDE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-8-9(2)19-15-11(8)13(18)12(10(3)20-15)14(16(21)22-7)23-17(4,5)6/h14H,1-7H3,(H,19,20)/t14-/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-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-(4-chloro-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 338.84 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 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-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86732586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).