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

C26H30ClF4NO3Si — CID 175274451

IUPACmethyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-6-fluoroindole-5-carboxylate
SMILESCOC(=O)c1cc2cc(Cc3ccc(Cl)cc3C(F)(F)F)n(CCO[Si](C)(C)C(C)(C)C)c2cc1F
InChIInChI=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
InChIKeyCMXLZVLNFNENJU-UHFFFAOYSA-N
MW544.06 g/mol
LogP7.85
Rot. Bonds7

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 Namemethyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-6-fluoroindole-5-carboxylate
PubChem CID175274451
Molecular FormulaC26H30ClF4NO3Si
Molecular Weight544.06 g/mol
Exact Mass543.16
IUPAC Namemethyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-6-fluoroindole-5-carboxylate
SMILESCOC(=O)c1cc2cc(Cc3ccc(Cl)cc3C(F)(F)F)n(CCO[Si](C)(C)C(C)(C)C)c2cc1F
InChIInChI=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
InChIKeyCMXLZVLNFNENJU-UHFFFAOYSA-N
XLogP7.85
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.06
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).