4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzonitrile

C20H22ClN3O2Si — CID 101395267

IUPAC4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(Oc3ccc(C#N)cc3)cc(Cl)nc21
InChIInChI=1S/C20H22ClN3O2Si/c1-27(2,3)11-10-25-14-24-9-8-17-18(12-19(21)23-20(17)24)26-16-6-4-15(13-22)5-7-16/h4-9,12H,10-11,14H2,1-3H3
InChIKeyHTHSJZTVZHQAAM-UHFFFAOYSA-N
MW399.95 g/mol
LogP5.67
Rot. Bonds7

About 4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzonitrile

4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzonitrile (PubChem CID 101395267) has the molecular formula C20H22ClN3O2Si and a molecular weight of 399.95 g/mol. Its IUPAC name is 4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzonitrile
PubChem CID101395267
Molecular FormulaC20H22ClN3O2Si
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC Name4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(Oc3ccc(C#N)cc3)cc(Cl)nc21
InChIInChI=1S/C20H22ClN3O2Si/c1-27(2,3)11-10-25-14-24-9-8-17-18(12-19(21)23-20(17)24)26-16-6-4-15(13-22)5-7-16/h4-9,12H,10-11,14H2,1-3H3
InChIKeyHTHSJZTVZHQAAM-UHFFFAOYSA-N
XLogP5.67
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.95
LogP ≤ 55.67
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

2-[[6-chloro-4-(2,4,6-trichlorophenoxy)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 101395266
1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 58243790
2-[(2-chloro-4-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane
CID 87223684
6-chloro-4-ethoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 142436040
6-chloro-N-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
CID 154698326
4-(1,3-benzodioxol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 140914971
tert-butyl N-[[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]methyl]carbamate
CID 159521192
2-chloro-N-(2-methylsulfonylethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 154698165
trimethyl-[2-[(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl]silane
CID 59420154
2-[(4-bromo-6-chloroindol-1-yl)methoxy]ethyl-trimethylsilane
CID 140807311
2-[[4-(2-chloro-4,5-dimethoxyphenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
CID 150833204
4-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol
CID 175993151

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzonitrile?
The IUPAC name of 4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzonitrile (CID 101395267) is 4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzonitrile is C[Si](C)(C)CCOCn1ccc2c(Oc3ccc(C#N)cc3)cc(Cl)nc21.
What is the InChIKey of 4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzonitrile?
The InChIKey is HTHSJZTVZHQAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2Si/c1-27(2,3)11-10-25-14-24-9-8-17-18(12-19(21)23-20(17)24)26-16-6-4-15(13-22)5-7-16/h4-9,12H,10-11,14H2,1-3H3.
What are the key properties of 4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzonitrile?
4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzonitrile has a molecular weight of 399.95 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzonitrile is sourced from PubChem (CID 101395267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).