ethyl 5-bromo-7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate

C16H22BrClN2O3Si — CID 169003747

IUPACethyl 5-bromo-7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(Br)cc(Cl)c2n1COCC[Si](C)(C)C
InChIInChI=1S/C16H22BrClN2O3Si/c1-5-23-16(21)13-9-12-15(11(18)8-14(17)19-12)20(13)10-22-6-7-24(2,3)4/h8-9H,5-7,10H2,1-4H3
InChIKeyDBAQLAQKDYFWDL-UHFFFAOYSA-N
MW433.81 g/mol
LogP4.94
Rot. Bonds7

About ethyl 5-bromo-7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate

ethyl 5-bromo-7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate (PubChem CID 169003747) has the molecular formula C16H22BrClN2O3Si and a molecular weight of 433.81 g/mol. Its IUPAC name is ethyl 5-bromo-7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate
PubChem CID169003747
Molecular FormulaC16H22BrClN2O3Si
Molecular Weight433.81 g/mol
Exact Mass432.03
IUPAC Nameethyl 5-bromo-7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(Br)cc(Cl)c2n1COCC[Si](C)(C)C
InChIInChI=1S/C16H22BrClN2O3Si/c1-5-23-16(21)13-9-12-15(11(18)8-14(17)19-12)20(13)10-22-6-7-24(2,3)4/h8-9H,5-7,10H2,1-4H3
InChIKeyDBAQLAQKDYFWDL-UHFFFAOYSA-N
XLogP4.94
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.81
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-bromo-4-(2-trimethylsilylethoxymethyl)furo[3,2-b]pyrrole-5-carboxylate
CID 178180599
ethyl 7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carboxylate
CID 166476125
ethyl 4,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxylate
CID 59180122
ethyl 5-bromo-4-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate
CID 90181101
ethyl 2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate
CID 145190736
2-[2-ethoxycarbonyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoacetic acid
CID 177253844
ethyl 3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 123609397
ethyl 3,4-dichloro-7-methoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carboxylate
CID 171623271
ethyl 4-bromo-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylate
CID 140834477
ethyl 2-methyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 22387741
3,5-dichloro-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide
CID 86688715
ethyl 2-formyl-5-methyl-3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 166074597

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-bromo-7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate (CID 169003747) is ethyl 5-bromo-7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate is CCOC(=O)c1cc2nc(Br)cc(Cl)c2n1COCC[Si](C)(C)C.
What is the InChIKey of ethyl 5-bromo-7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate?
The InChIKey is DBAQLAQKDYFWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClN2O3Si/c1-5-23-16(21)13-9-12-15(11(18)8-14(17)19-12)20(13)10-22-6-7-24(2,3)4/h8-9H,5-7,10H2,1-4H3.
What are the key properties of ethyl 5-bromo-7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate?
ethyl 5-bromo-7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate has a molecular weight of 433.81 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 169003747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).