methyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate

C10H7BrN2O3 — CID 73013620

IUPACmethyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C10H7BrN2O3/c1-16-10(15)8(14)7-4-13-9-6(7)2-5(11)3-12-9/h2-4H,1H3,(H,12,13)
InChIKeyMTYZOIUMIVUNQX-UHFFFAOYSA-N
MW283.08 g/mol
LogP1.68
Rot. Bonds2

About methyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate

methyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate (PubChem CID 73013620) has the molecular formula C10H7BrN2O3 and a molecular weight of 283.08 g/mol. Its IUPAC name is methyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate
PubChem CID73013620
Molecular FormulaC10H7BrN2O3
Molecular Weight283.08 g/mol
Exact Mass281.96
IUPAC Namemethyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C10H7BrN2O3/c1-16-10(15)8(14)7-4-13-9-6(7)2-5(11)3-12-9/h2-4H,1H3,(H,12,13)
InChIKeyMTYZOIUMIVUNQX-UHFFFAOYSA-N
XLogP1.68
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.08
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;ethane
CID 153389354
(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-dichlorophenyl)methanone
CID 58086013
1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)octan-1-one
CID 106884870
(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-cyclooctylmethanone
CID 106884881
(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,4,6-trifluorophenyl)methanone
CID 106884906
(3-amino-5-bromo-2-methylphenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 107874228
(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methanone
CID 143385143
2-bicyclo[2.2.1]heptanyl-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 106884827
(2-bromo-3-fluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 106884836
(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(4-chloro-2-fluorophenyl)methanone
CID 58086773
methyl 2-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate
CID 87288420
5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;ethane
CID 145223715

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate (CID 73013620) is methyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate is COC(=O)C(=O)c1c[nH]c2ncc(Br)cc12.
What is the InChIKey of methyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate?
The InChIKey is MTYZOIUMIVUNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O3/c1-16-10(15)8(14)7-4-13-9-6(7)2-5(11)3-12-9/h2-4H,1H3,(H,12,13).
What are the key properties of methyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate?
methyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate has a molecular weight of 283.08 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate is sourced from PubChem (CID 73013620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).