methyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-6-fluoroindole-5-carboxylate

C26H30ClF4NO3Si — CID 175274451

About methyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-6-fluoroindole-5-carboxylate

methyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-6-fluoroindole-5-carboxylate (PubChem CID 175274451) has the molecular formula C26H30ClF4NO3Si and a molecular weight of 544.06 g/mol. Its IUPAC name is methyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-6-fluoroindole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-6-fluoroindole-5-carboxylate
• PubChem CID: 175274451
• Molecular Formula: C26H30ClF4NO3Si
• Molecular Weight: 544.06 g/mol
• Exact Mass: 543.16
• IUPAC Name: methyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-6-fluoroindole-5-carboxylate
• SMILES: COC(=O)c1cc2cc(Cc3ccc(Cl)cc3C(F)(F)F)n(CCO[Si](C)(C)C(C)(C)C)c2cc1F
• InChI: InChI=1S/C26H30ClF4NO3Si/c1-25(2,3)36(5,6)35-10-9-32-19(11-16-7-8-18(27)14-21(16)26(29,30)31)12-17-13-20(24(33)34-4)22(28)15-23(17)32/h7-8,12-15H,9-11H2,1-6H3
• InChIKey: CMXLZVLNFNENJU-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 40.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.06
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-6-fluoroindole-5-carboxylate?

The IUPAC name of methyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-6-fluoroindole-5-carboxylate (CID 175274451) is methyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-6-fluoroindole-5-carboxylate.

What is the SMILES notation for methyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-6-fluoroindole-5-carboxylate?

The canonical SMILES for methyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-6-fluoroindole-5-carboxylate is COC(=O)c1cc2cc(Cc3ccc(Cl)cc3C(F)(F)F)n(CCO[Si](C)(C)C(C)(C)C)c2cc1F.

What is the InChIKey of methyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-6-fluoroindole-5-carboxylate?

The InChIKey is CMXLZVLNFNENJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF4NO3Si/c1-25(2,3)36(5,6)35-10-9-32-19(11-16-7-8-18(27)14-21(16)26(29,30)31)12-17-13-20(24(33)34-4)22(28)15-23(17)32/h7-8,12-15H,9-11H2,1-6H3.

What are the key properties of methyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-6-fluoroindole-5-carboxylate?

methyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-6-fluoroindole-5-carboxylate has a molecular weight of 544.06 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-6-fluoroindole-5-carboxylate is sourced from PubChem (CID 175274451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).