2-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6,7-dichloroindol-4-yl]oxyacetonitrile

C20H25Cl2N5O2Si — CID 170550515

IUPAC2-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6,7-dichloroindol-4-yl]oxyacetonitrile
SMILESCC(C)(C)[Si](C)(C)OCCn1cc(-n2ccc3c(OCC#N)cc(Cl)c(Cl)c32)nn1
InChIInChI=1S/C20H25Cl2N5O2Si/c1-20(2,3)30(4,5)29-11-9-26-13-17(24-25-26)27-8-6-14-16(28-10-7-23)12-15(21)18(22)19(14)27/h6,8,12-13H,9-11H2,1-5H3
InChIKeyUVFAVSDGPCNAOZ-UHFFFAOYSA-N
MW466.45 g/mol
LogP5.45
Rot. Bonds7

About 2-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6,7-dichloroindol-4-yl]oxyacetonitrile

2-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6,7-dichloroindol-4-yl]oxyacetonitrile (PubChem CID 170550515) has the molecular formula C20H25Cl2N5O2Si and a molecular weight of 466.45 g/mol. Its IUPAC name is 2-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6,7-dichloroindol-4-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6,7-dichloroindol-4-yl]oxyacetonitrile
PubChem CID170550515
Molecular FormulaC20H25Cl2N5O2Si
Molecular Weight466.45 g/mol
Exact Mass465.12
IUPAC Name2-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6,7-dichloroindol-4-yl]oxyacetonitrile
SMILESCC(C)(C)[Si](C)(C)OCCn1cc(-n2ccc3c(OCC#N)cc(Cl)c(Cl)c32)nn1
InChIInChI=1S/C20H25Cl2N5O2Si/c1-20(2,3)30(4,5)29-11-9-26-13-17(24-25-26)27-8-6-14-16(28-10-7-23)12-15(21)18(22)19(14)27/h6,8,12-13H,9-11H2,1-5H3
InChIKeyUVFAVSDGPCNAOZ-UHFFFAOYSA-N
XLogP5.45
TPSA77.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US20230391786, Example 197
CID 170795246
2-[6,7-Dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]oxyacetonitrile
CID 170426479
2-[3-Bromo-6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]indol-4-yl]oxyacetonitrile
CID 170426857
2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)indol-4-yl]oxyacetonitrile
CID 170427859
Tert-butyl-[2-[4-(6-chloro-3-iodo-4-methoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane
CID 170550395
2-[6,7-Dichloro-3-imidazol-1-yl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]oxyacetonitrile
CID 170550446
Tert-butyl-[2-[4-[6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane
CID 170550447
Tert-butyl-[2-[4-(6-chloro-5-methoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane
CID 170550451
2-[(6,7-Dichloro-4-ethoxyindol-1-yl)methoxy]ethyl-trimethylsilane
CID 170550459
1-[1-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6,7-dichloroindol-4-ol
CID 170550480
Tert-butyl-[2-[4-(6-chloro-4-methoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane
CID 170550482
Tert-butyl-[2-[4-(6,7-dichloro-4-phenylmethoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane
CID 170550512

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6,7-dichloroindol-4-yl]oxyacetonitrile?
The IUPAC name of 2-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6,7-dichloroindol-4-yl]oxyacetonitrile (CID 170550515) is 2-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6,7-dichloroindol-4-yl]oxyacetonitrile.
What is the SMILES notation for 2-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6,7-dichloroindol-4-yl]oxyacetonitrile?
The canonical SMILES for 2-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6,7-dichloroindol-4-yl]oxyacetonitrile is CC(C)(C)[Si](C)(C)OCCn1cc(-n2ccc3c(OCC#N)cc(Cl)c(Cl)c32)nn1.
What is the InChIKey of 2-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6,7-dichloroindol-4-yl]oxyacetonitrile?
The InChIKey is UVFAVSDGPCNAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N5O2Si/c1-20(2,3)30(4,5)29-11-9-26-13-17(24-25-26)27-8-6-14-16(28-10-7-23)12-15(21)18(22)19(14)27/h6,8,12-13H,9-11H2,1-5H3.
What are the key properties of 2-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6,7-dichloroindol-4-yl]oxyacetonitrile?
2-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6,7-dichloroindol-4-yl]oxyacetonitrile has a molecular weight of 466.45 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6,7-dichloroindol-4-yl]oxyacetonitrile is sourced from PubChem (CID 170550515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).