ethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

C11H8BrF3N2O2 — CID 91759073

IUPACethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)[nH]c2ncc(Br)cc12
InChIInChI=1S/C11H8BrF3N2O2/c1-2-19-10(18)7-6-3-5(12)4-16-9(6)17-8(7)11(13,14)15/h3-4H,2H2,1H3,(H,16,17)
InChIKeyGDESCOBIEQKLCR-UHFFFAOYSA-N
MW337.10 g/mol
LogP3.52
Rot. Bonds2

About ethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

ethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 91759073) has the molecular formula C11H8BrF3N2O2 and a molecular weight of 337.10 g/mol. Its IUPAC name is ethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID91759073
Molecular FormulaC11H8BrF3N2O2
Molecular Weight337.10 g/mol
Exact Mass335.97
IUPAC Nameethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)[nH]c2ncc(Br)cc12
InChIInChI=1S/C11H8BrF3N2O2/c1-2-19-10(18)7-6-3-5(12)4-16-9(6)17-8(7)11(13,14)15/h3-4H,2H2,1H3,(H,16,17)
InChIKeyGDESCOBIEQKLCR-UHFFFAOYSA-N
XLogP3.52
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.10
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (CID 91759073) is ethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)[nH]c2ncc(Br)cc12.
What is the InChIKey of ethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is GDESCOBIEQKLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2O2/c1-2-19-10(18)7-6-3-5(12)4-16-9(6)17-8(7)11(13,14)15/h3-4H,2H2,1H3,(H,16,17).
What are the key properties of ethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
ethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 337.10 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 91759073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).