tert-butyl-[2-[4-(6-chloro-3-iodo-4-methoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane

C19H26ClIN4O2Si — CID 170550395

About tert-butyl-[2-[4-(6-chloro-3-iodo-4-methoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane

tert-butyl-[2-[4-(6-chloro-3-iodo-4-methoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane (PubChem CID 170550395) has the molecular formula C19H26ClIN4O2Si and a molecular weight of 532.89 g/mol. Its IUPAC name is tert-butyl-[2-[4-(6-chloro-3-iodo-4-methoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[2-[4-(6-chloro-3-iodo-4-methoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane
• PubChem CID: 170550395
• Molecular Formula: C19H26ClIN4O2Si
• Molecular Weight: 532.89 g/mol
• Exact Mass: 532.06
• IUPAC Name: tert-butyl-[2-[4-(6-chloro-3-iodo-4-methoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane
• SMILES: COc1cc(Cl)cc2c1c(I)cn2-c1cn(CCO[Si](C)(C)C(C)(C)C)nn1
• InChI: InChI=1S/C19H26ClIN4O2Si/c1-19(2,3)28(5,6)27-8-7-24-12-17(22-23-24)25-11-14(21)18-15(25)9-13(20)10-16(18)26-4/h9-12H,7-8H2,1-6H3
• InChIKey: CCMVBXLJPJPBMH-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.89
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[4-(6-chloro-3-iodo-4-methoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[2-[4-(6-chloro-3-iodo-4-methoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane (CID 170550395) is tert-butyl-[2-[4-(6-chloro-3-iodo-4-methoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[2-[4-(6-chloro-3-iodo-4-methoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[2-[4-(6-chloro-3-iodo-4-methoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane is COc1cc(Cl)cc2c1c(I)cn2-c1cn(CCO[Si](C)(C)C(C)(C)C)nn1.

What is the InChIKey of tert-butyl-[2-[4-(6-chloro-3-iodo-4-methoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane?

The InChIKey is CCMVBXLJPJPBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClIN4O2Si/c1-19(2,3)28(5,6)27-8-7-24-12-17(22-23-24)25-11-14(21)18-15(25)9-13(20)10-16(18)26-4/h9-12H,7-8H2,1-6H3.

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

tert-butyl-[2-[4-(6-chloro-3-iodo-4-methoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane has a molecular weight of 532.89 g/mol, XLogP of 5.51, 6 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-chloro-3-iodo-4-methoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane is sourced from PubChem (CID 170550395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).