4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile

C22H22I2N6OSi — CID 161136857

IUPAC4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESC[Si](C)(C)CCOCn1cc(C#N)c2c(I)ccnc21.N#Cc1c[nH]c2nccc(I)c12
InChIInChI=1S/C14H18IN3OSi.C8H4IN3/c1-20(2,3)7-6-19-10-18-9-11(8-16)13-12(15)4-5-17-14(13)18;9-6-1-2-11-8-7(6)5(3-10)4-12-8/h4-5,9H,6-7,10H2,1-3H3;1-2,4H,(H,11,12)
InChIKeyUMXHQRQQAVJXHN-UHFFFAOYSA-N
MW668.35 g/mol
LogP5.86
Rot. Bonds5

About 4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile

4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 161136857) has the molecular formula C22H22I2N6OSi and a molecular weight of 668.35 g/mol. Its IUPAC name is 4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID161136857
Molecular FormulaC22H22I2N6OSi
Molecular Weight668.35 g/mol
Exact Mass667.97
IUPAC Name4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESC[Si](C)(C)CCOCn1cc(C#N)c2c(I)ccnc21.N#Cc1c[nH]c2nccc(I)c12
InChIInChI=1S/C14H18IN3OSi.C8H4IN3/c1-20(2,3)7-6-19-10-18-9-11(8-16)13-12(15)4-5-17-14(13)18;9-6-1-2-11-8-7(6)5(3-10)4-12-8/h4-5,9H,6-7,10H2,1-3H3;1-2,4H,(H,11,12)
InChIKeyUMXHQRQQAVJXHN-UHFFFAOYSA-N
XLogP5.86
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.35
LogP ≤ 55.86
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(3-hydroxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 159682716
N-ethyl-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
CID 58395851
6-chloro-4-ethoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 142436040
2-[(4-chloro-3-ethylpyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 67502225
methyl 2-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]acetate
CID 140891564
2-chloro-4-(cyclopropylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142416386
trimethyl-[2-[(4-methylsulfanyl-3-phenylpyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl]silane
CID 146169588
5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile
CID 142518616
4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrrole-3-carbonitrile
CID 140923797
5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methoxybenzonitrile
CID 142518646
2-[[4-(2,6-difluoro-4-iodophenoxy)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 146992251
3-(3-cyanophenyl)-4-morpholin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 123276182

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 161136857) is 4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile is C[Si](C)(C)CCOCn1cc(C#N)c2c(I)ccnc21.N#Cc1c[nH]c2nccc(I)c12.
What is the InChIKey of 4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is UMXHQRQQAVJXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3OSi.C8H4IN3/c1-20(2,3)7-6-19-10-18-9-11(8-16)13-12(15)4-5-17-14(13)18;9-6-1-2-11-8-7(6)5(3-10)4-12-8/h4-5,9H,6-7,10H2,1-3H3;1-2,4H,(H,11,12).
What are the key properties of 4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 668.35 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 161136857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).