methyl 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]sulfonylpropanoate

C17H25BrN2O5SSi — CID 166521495

IUPACmethyl 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1nc2c(ccn2COCC[Si](C)(C)C)cc1Br
InChIInChI=1S/C17H25BrN2O5SSi/c1-24-15(21)6-9-26(22,23)17-14(18)11-13-5-7-20(16(13)19-17)12-25-8-10-27(2,3)4/h5,7,11H,6,8-10,12H2,1-4H3
InChIKeyQSDZFDVETVTYNY-UHFFFAOYSA-N
MW477.45 g/mol
LogP3.45
Rot. Bonds9

About methyl 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]sulfonylpropanoate

methyl 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]sulfonylpropanoate (PubChem CID 166521495) has the molecular formula C17H25BrN2O5SSi and a molecular weight of 477.45 g/mol. Its IUPAC name is methyl 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]sulfonylpropanoate
PubChem CID166521495
Molecular FormulaC17H25BrN2O5SSi
Molecular Weight477.45 g/mol
Exact Mass476.04
IUPAC Namemethyl 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1nc2c(ccn2COCC[Si](C)(C)C)cc1Br
InChIInChI=1S/C17H25BrN2O5SSi/c1-24-15(21)6-9-26(22,23)17-14(18)11-13-5-7-20(16(13)19-17)12-25-8-10-27(2,3)4/h5,7,11H,6,8-10,12H2,1-4H3
InChIKeyQSDZFDVETVTYNY-UHFFFAOYSA-N
XLogP3.45
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 2-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]acetate
CID 140891564
2-chloro-N-(2-methylsulfonylethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 154698165
1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 58243790
2-[4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzoic acid
CID 175821459
trimethyl-[2-(pyrrolo[2,3-d]pyrimidin-7-ylmethoxy)ethyl]silane
CID 58172492
2-[[4-(2-chloro-4,5-dimethoxyphenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
CID 150833204
tert-butyl N-[5-(cyclopropylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamate
CID 176892917
methyl 5-bromo-1-ethylpyrrolo[2,3-b]pyridine-6-carboxylate
CID 171820201
methyl 2-[(2-iodo-4,5-dimethoxybenzoyl)-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]acetate
CID 150074414
2-[(2-bromo-3-fluoropyrrol-1-yl)methoxy]ethyl-trimethylsilane
CID 175192974
4-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperidin-4-yl]butanoic acid
CID 174107603
2-[(3-iodo-2-methoxypyrrol-1-yl)methoxy]ethyl-trimethylsilane
CID 175229511

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]sulfonylpropanoate?
The IUPAC name of methyl 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]sulfonylpropanoate (CID 166521495) is methyl 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]sulfonylpropanoate is COC(=O)CCS(=O)(=O)c1nc2c(ccn2COCC[Si](C)(C)C)cc1Br.
What is the InChIKey of methyl 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]sulfonylpropanoate?
The InChIKey is QSDZFDVETVTYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O5SSi/c1-24-15(21)6-9-26(22,23)17-14(18)11-13-5-7-20(16(13)19-17)12-25-8-10-27(2,3)4/h5,7,11H,6,8-10,12H2,1-4H3.
What are the key properties of methyl 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]sulfonylpropanoate?
methyl 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]sulfonylpropanoate has a molecular weight of 477.45 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]sulfonylpropanoate is sourced from PubChem (CID 166521495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).