2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid

C17H20BrN3O4Si — CID 175080684

IUPAC2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid
SMILESC[Si](C)(C)CCOCn1cc(-c2nc(C(=O)O)co2)c2cc(Br)cnc21
InChIInChI=1S/C17H20BrN3O4Si/c1-26(2,3)5-4-24-10-21-8-13(12-6-11(18)7-19-15(12)21)16-20-14(9-25-16)17(22)23/h6-9H,4-5,10H2,1-3H3,(H,22,23)
InChIKeyFZXPXLSEELUBRN-UHFFFAOYSA-N
MW438.35 g/mol
LogP4.46
Rot. Bonds7

About 2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid

2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid (PubChem CID 175080684) has the molecular formula C17H20BrN3O4Si and a molecular weight of 438.35 g/mol. Its IUPAC name is 2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid
PubChem CID175080684
Molecular FormulaC17H20BrN3O4Si
Molecular Weight438.35 g/mol
Exact Mass437.04
IUPAC Name2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid
SMILESC[Si](C)(C)CCOCn1cc(-c2nc(C(=O)O)co2)c2cc(Br)cnc21
InChIInChI=1S/C17H20BrN3O4Si/c1-26(2,3)5-4-24-10-21-8-13(12-6-11(18)7-19-15(12)21)16-20-14(9-25-16)17(22)23/h6-9H,4-5,10H2,1-3H3,(H,22,23)
InChIKeyFZXPXLSEELUBRN-UHFFFAOYSA-N
XLogP4.46
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-3-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 59297026
5-bromo-N-(oxetan-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 175983804
1-(2-trimethylsilylethoxymethyl)imidazole-2,4-dicarboxylic acid
CID 159721123
[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]methanone
CID 170548659
2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 161107897
2-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 89453202
4-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 142729257
2-[(6-methyl-2-pyridinyl)oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 67125213
2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-3-yl]acetaldehyde
CID 171465871
1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]ethenol
CID 88906942
2-[(2-bromo-7-methylpyrrolo[2,3-b]pyrazin-5-yl)methoxy]ethyl-trimethylsilane
CID 86642309
2-(5-chloro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71280611

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid (CID 175080684) is 2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid is C[Si](C)(C)CCOCn1cc(-c2nc(C(=O)O)co2)c2cc(Br)cnc21.
What is the InChIKey of 2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is FZXPXLSEELUBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O4Si/c1-26(2,3)5-4-24-10-21-8-13(12-6-11(18)7-19-15(12)21)16-20-14(9-25-16)17(22)23/h6-9H,4-5,10H2,1-3H3,(H,22,23).
What are the key properties of 2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid?
2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 438.35 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 175080684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).