tert-butyl 2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)acetate

C13H15IN2O2 — CID 158940843

IUPACtert-butyl 2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1cnc2[nH]c(I)cc2c1
InChIInChI=1S/C13H15IN2O2/c1-13(2,3)18-11(17)5-8-4-9-6-10(14)16-12(9)15-7-8/h4,6-7H,5H2,1-3H3,(H,15,16)
InChIKeyVVWPAJYBWYRWDX-UHFFFAOYSA-N
MW358.18 g/mol
LogP3.05
Rot. Bonds2

About tert-butyl 2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)acetate

tert-butyl 2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)acetate (PubChem CID 158940843) has the molecular formula C13H15IN2O2 and a molecular weight of 358.18 g/mol. Its IUPAC name is tert-butyl 2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)acetate
PubChem CID158940843
Molecular FormulaC13H15IN2O2
Molecular Weight358.18 g/mol
Exact Mass358.02
IUPAC Nametert-butyl 2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1cnc2[nH]c(I)cc2c1
InChIInChI=1S/C13H15IN2O2/c1-13(2,3)18-11(17)5-8-4-9-6-10(14)16-12(9)15-7-8/h4,6-7H,5H2,1-3H3,(H,15,16)
InChIKeyVVWPAJYBWYRWDX-UHFFFAOYSA-N
XLogP3.05
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]acetate
CID 158468431
tert-butyl 2-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]acetate
CID 162705249
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;4-iodo-2,6-dimethylpyridine
CID 70352199
tert-butyl N-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamate
CID 123540990
carbon dioxide;3-methyl-1-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)butan-2-one
CID 158386161
tert-butyl 2-[6-(cyanomethyl)-3-pyridinyl]acetate
CID 75406742
tert-butyl 2-(5-hydroxypyrimidin-2-yl)acetate
CID 133062944
tert-butyl 2-(1-methylpyrazol-4-yl)acetate
CID 71758654
tert-butyl 2-(5-nitroquinolin-3-yl)acetate
CID 164563331
tert-butyl 2-(5-fluoropyrimidin-2-yl)acetate
CID 121231620
tert-butyl 2-[6-(2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]acetate
CID 58386985
tert-butyl 2-[(5-chloro-4-iodo-2-pyridinyl)oxy]acetate
CID 178159328

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)acetate?
The IUPAC name of tert-butyl 2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)acetate (CID 158940843) is tert-butyl 2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)acetate is CC(C)(C)OC(=O)Cc1cnc2[nH]c(I)cc2c1.
What is the InChIKey of tert-butyl 2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)acetate?
The InChIKey is VVWPAJYBWYRWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O2/c1-13(2,3)18-11(17)5-8-4-9-6-10(14)16-12(9)15-7-8/h4,6-7H,5H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl 2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)acetate?
tert-butyl 2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)acetate has a molecular weight of 358.18 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)acetate is sourced from PubChem (CID 158940843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).