methyl 5-bromo-2-(2-methoxy-2-oxoethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

C12H11BrN2O4 — CID 91759074

IUPACmethyl 5-bromo-2-(2-methoxy-2-oxoethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)Cc1[nH]c2ncc(Br)cc2c1C(=O)OC
InChIInChI=1S/C12H11BrN2O4/c1-18-9(16)4-8-10(12(17)19-2)7-3-6(13)5-14-11(7)15-8/h3,5H,4H2,1-2H3,(H,14,15)
InChIKeyGNCWDLILGNLDQH-UHFFFAOYSA-N
MW327.13 g/mol
LogP1.83
Rot. Bonds3

About methyl 5-bromo-2-(2-methoxy-2-oxoethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

methyl 5-bromo-2-(2-methoxy-2-oxoethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 91759074) has the molecular formula C12H11BrN2O4 and a molecular weight of 327.13 g/mol. Its IUPAC name is methyl 5-bromo-2-(2-methoxy-2-oxoethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(2-methoxy-2-oxoethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID91759074
Molecular FormulaC12H11BrN2O4
Molecular Weight327.13 g/mol
Exact Mass325.99
IUPAC Namemethyl 5-bromo-2-(2-methoxy-2-oxoethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)Cc1[nH]c2ncc(Br)cc2c1C(=O)OC
InChIInChI=1S/C12H11BrN2O4/c1-18-9(16)4-8-10(12(17)19-2)7-3-6(13)5-14-11(7)15-8/h3,5H,4H2,1-2H3,(H,14,15)
InChIKeyGNCWDLILGNLDQH-UHFFFAOYSA-N
XLogP1.83
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(2-methoxy-2-oxoethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-(2-methoxy-2-oxoethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (CID 91759074) is methyl 5-bromo-2-(2-methoxy-2-oxoethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-(2-methoxy-2-oxoethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-(2-methoxy-2-oxoethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is COC(=O)Cc1[nH]c2ncc(Br)cc2c1C(=O)OC.
What is the InChIKey of methyl 5-bromo-2-(2-methoxy-2-oxoethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is GNCWDLILGNLDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4/c1-18-9(16)4-8-10(12(17)19-2)7-3-6(13)5-14-11(7)15-8/h3,5H,4H2,1-2H3,(H,14,15).
What are the key properties of methyl 5-bromo-2-(2-methoxy-2-oxoethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
methyl 5-bromo-2-(2-methoxy-2-oxoethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 327.13 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(2-methoxy-2-oxoethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 91759074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).