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

C27H37ClN6O3Si — CID 170550447

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

tert-butyl-[2-[4-[6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane (PubChem CID 170550447) has the molecular formula C27H37ClN6O3Si and a molecular weight of 557.17 g/mol. Its IUPAC name is tert-butyl-[2-[4-[6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[2-[4-[6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane
• PubChem CID: 170550447
• Molecular Formula: C27H37ClN6O3Si
• Molecular Weight: 557.17 g/mol
• Exact Mass: 556.24
• IUPAC Name: tert-butyl-[2-[4-[6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane
• SMILES: COc1cc(Cl)cc2c1c(-c1cnn(C3CCCCO3)c1)cn2-c1cn(CCO[Si](C)(C)C(C)(C)C)nn1
• InChI: InChI=1S/C27H37ClN6O3Si/c1-27(2,3)38(5,6)37-12-10-32-18-24(30-31-32)33-17-21(26-22(33)13-20(28)14-23(26)35-4)19-15-29-34(16-19)25-9-7-8-11-36-25/h13-18,25H,7-12H2,1-6H3
• InChIKey: UBZPULMPHXRCBH-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 81.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.17
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[4-[6-chloro-4-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-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane (CID 170550447) is tert-butyl-[2-[4-[6-chloro-4-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-4-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-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane is COc1cc(Cl)cc2c1c(-c1cnn(C3CCCCO3)c1)cn2-c1cn(CCO[Si](C)(C)C(C)(C)C)nn1.

What is the InChIKey of tert-butyl-[2-[4-[6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane?

The InChIKey is UBZPULMPHXRCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN6O3Si/c1-27(2,3)38(5,6)37-12-10-32-18-24(30-31-32)33-17-21(26-22(33)13-20(28)14-23(26)35-4)19-15-29-34(16-19)25-9-7-8-11-36-25/h13-18,25H,7-12H2,1-6H3.

What are the key properties of tert-butyl-[2-[4-[6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane?

tert-butyl-[2-[4-[6-chloro-4-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-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane is sourced from PubChem (CID 170550447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).