tert-butyl-[2-[4-(6,7-dichloro-4-phenylmethoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane

C25H30Cl2N4O2Si — CID 170550512

IUPACtert-butyl-[2-[4-(6,7-dichloro-4-phenylmethoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCn1cc(-n2ccc3c(OCc4ccccc4)cc(Cl)c(Cl)c32)nn1
InChIInChI=1S/C25H30Cl2N4O2Si/c1-25(2,3)34(4,5)33-14-13-30-16-22(28-29-30)31-12-11-19-21(15-20(26)23(27)24(19)31)32-17-18-9-7-6-8-10-18/h6-12,15-16H,13-14,17H2,1-5H3
InChIKeyALHLWGWBDASTLB-UHFFFAOYSA-N
MW517.53 g/mol
LogP7.13
Rot. Bonds8

About tert-butyl-[2-[4-(6,7-dichloro-4-phenylmethoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane

tert-butyl-[2-[4-(6,7-dichloro-4-phenylmethoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane (PubChem CID 170550512) has the molecular formula C25H30Cl2N4O2Si and a molecular weight of 517.53 g/mol. Its IUPAC name is tert-butyl-[2-[4-(6,7-dichloro-4-phenylmethoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[4-(6,7-dichloro-4-phenylmethoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane
PubChem CID170550512
Molecular FormulaC25H30Cl2N4O2Si
Molecular Weight517.53 g/mol
Exact Mass516.15
IUPAC Nametert-butyl-[2-[4-(6,7-dichloro-4-phenylmethoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCn1cc(-n2ccc3c(OCc4ccccc4)cc(Cl)c(Cl)c32)nn1
InChIInChI=1S/C25H30Cl2N4O2Si/c1-25(2,3)34(4,5)33-14-13-30-16-22(28-29-30)31-12-11-19-21(15-20(26)23(27)24(19)31)32-17-18-9-7-6-8-10-18/h6-12,15-16H,13-14,17H2,1-5H3
InChIKeyALHLWGWBDASTLB-UHFFFAOYSA-N
XLogP7.13
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.53
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-phenylmethoxyindol-1-yl)ethynyl-tri(propan-2-yl)silane
CID 170550472
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
2-[1-[1-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6,7-dichloroindol-4-yl]oxyacetonitrile
CID 170550515

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[4-(6,7-dichloro-4-phenylmethoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[2-[4-(6,7-dichloro-4-phenylmethoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane (CID 170550512) is tert-butyl-[2-[4-(6,7-dichloro-4-phenylmethoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-[4-(6,7-dichloro-4-phenylmethoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-[4-(6,7-dichloro-4-phenylmethoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OCCn1cc(-n2ccc3c(OCc4ccccc4)cc(Cl)c(Cl)c32)nn1.
What is the InChIKey of tert-butyl-[2-[4-(6,7-dichloro-4-phenylmethoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane?
The InChIKey is ALHLWGWBDASTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N4O2Si/c1-25(2,3)34(4,5)33-14-13-30-16-22(28-29-30)31-12-11-19-21(15-20(26)23(27)24(19)31)32-17-18-9-7-6-8-10-18/h6-12,15-16H,13-14,17H2,1-5H3.
What are the key properties of tert-butyl-[2-[4-(6,7-dichloro-4-phenylmethoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane?
tert-butyl-[2-[4-(6,7-dichloro-4-phenylmethoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane has a molecular weight of 517.53 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[4-(6,7-dichloro-4-phenylmethoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane is sourced from PubChem (CID 170550512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).