tert-butyl-[2-[4-[6-chloro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane

C27H37ClN6O3Si — CID 170550497

IUPACtert-butyl-[2-[4-[6-chloro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane
SMILESCOc1cc2c(-c3cnn(C4CCCCO4)c3)cn(-c3cn(CCO[Si](C)(C)C(C)(C)C)nn3)c2cc1Cl
InChIInChI=1S/C27H37ClN6O3Si/c1-27(2,3)38(5,6)37-12-10-32-18-25(30-31-32)33-17-21(20-13-24(35-4)22(28)14-23(20)33)19-15-29-34(16-19)26-9-7-8-11-36-26/h13-18,26H,7-12H2,1-6H3
InChIKeyFVOWVFKTIFXLGA-UHFFFAOYSA-N
MW557.17 g/mol
LogP6.47
Rot. Bonds8

About tert-butyl-[2-[4-[6-chloro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane

tert-butyl-[2-[4-[6-chloro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane (PubChem CID 170550497) has the molecular formula C27H37ClN6O3Si and a molecular weight of 557.17 g/mol. Its IUPAC name is tert-butyl-[2-[4-[6-chloro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[4-[6-chloro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane
PubChem CID170550497
Molecular FormulaC27H37ClN6O3Si
Molecular Weight557.17 g/mol
Exact Mass556.24
IUPAC Nametert-butyl-[2-[4-[6-chloro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane
SMILESCOc1cc2c(-c3cnn(C4CCCCO4)c3)cn(-c3cn(CCO[Si](C)(C)C(C)(C)C)nn3)c2cc1Cl
InChIInChI=1S/C27H37ClN6O3Si/c1-27(2,3)38(5,6)37-12-10-32-18-25(30-31-32)33-17-21(20-13-24(35-4)22(28)14-23(20)33)19-15-29-34(16-19)26-9-7-8-11-36-26/h13-18,26H,7-12H2,1-6H3
InChIKeyFVOWVFKTIFXLGA-UHFFFAOYSA-N
XLogP6.47
TPSA81.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.17
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[4-[6-chloro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[2-[4-[6-chloro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane (CID 170550497) is tert-butyl-[2-[4-[6-chloro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-[4-[6-chloro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-[4-[6-chloro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane is COc1cc2c(-c3cnn(C4CCCCO4)c3)cn(-c3cn(CCO[Si](C)(C)C(C)(C)C)nn3)c2cc1Cl.
What is the InChIKey of tert-butyl-[2-[4-[6-chloro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane?
The InChIKey is FVOWVFKTIFXLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN6O3Si/c1-27(2,3)38(5,6)37-12-10-32-18-25(30-31-32)33-17-21(20-13-24(35-4)22(28)14-23(20)33)19-15-29-34(16-19)26-9-7-8-11-36-26/h13-18,26H,7-12H2,1-6H3.
What are the key properties of tert-butyl-[2-[4-[6-chloro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane?
tert-butyl-[2-[4-[6-chloro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane has a molecular weight of 557.17 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[4-[6-chloro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane is sourced from PubChem (CID 170550497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).