methyl 4-bromo-1-(2-fluoroethyl)indole-3-carboxylate;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane

C46H46BBrF8N2O6 — CID 167648608

IUPACmethyl 4-bromo-1-(2-fluoroethyl)indole-3-carboxylate;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(Cc2ccc(C(F)(F)F)cc2)OC1(C)C.COC(=O)c1cn(CCF)c2cccc(Br)c12.COC(=O)c1cn(CCF)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C20H17F4NO2.C14H18BF3O2.C12H11BrFNO2/c1-27-19(26)16-12-25(10-9-21)17-4-2-3-14(18(16)17)11-13-5-7-15(8-6-13)20(22,23)24;1-12(2)13(3,4)20-15(19-12)9-10-5-7-11(8-6-10)14(16,17)18;1-17-12(16)8-7-15(6-5-14)10-4-2-3-9(13)11(8)10/h2-8,12H,9-11H2,1H3;5-8H,9H2,1-4H3;2-4,7H,5-6H2,1H3
InChIKeyQGBBEUQFUAFTMG-UHFFFAOYSA-N
MW965.58 g/mol
LogP12.05
Rot. Bonds10

About methyl 4-bromo-1-(2-fluoroethyl)indole-3-carboxylate;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane

methyl 4-bromo-1-(2-fluoroethyl)indole-3-carboxylate;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane (PubChem CID 167648608) has the molecular formula C46H46BBrF8N2O6 and a molecular weight of 965.58 g/mol. Its IUPAC name is methyl 4-bromo-1-(2-fluoroethyl)indole-3-carboxylate;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Namemethyl 4-bromo-1-(2-fluoroethyl)indole-3-carboxylate;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
PubChem CID167648608
Molecular FormulaC46H46BBrF8N2O6
Molecular Weight965.58 g/mol
Exact Mass964.25
IUPAC Namemethyl 4-bromo-1-(2-fluoroethyl)indole-3-carboxylate;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(Cc2ccc(C(F)(F)F)cc2)OC1(C)C.COC(=O)c1cn(CCF)c2cccc(Br)c12.COC(=O)c1cn(CCF)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C20H17F4NO2.C14H18BF3O2.C12H11BrFNO2/c1-27-19(26)16-12-25(10-9-21)17-4-2-3-14(18(16)17)11-13-5-7-15(8-6-13)20(22,23)24;1-12(2)13(3,4)20-15(19-12)9-10-5-7-11(8-6-10)14(16,17)18;1-17-12(16)8-7-15(6-5-14)10-4-2-3-9(13)11(8)10/h2-8,12H,9-11H2,1H3;5-8H,9H2,1-4H3;2-4,7H,5-6H2,1H3
InChIKeyQGBBEUQFUAFTMG-UHFFFAOYSA-N
XLogP12.05
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.58
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-bromo-1-(2-fluoroethyl)indole-3-carboxylate;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

methyl 1-[(Z)-3-(2-bromo-5-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-3-cyclohexylindole-6-carboxylate
CID 89511963
methyl 1-[(E)-3-(2-bromo-5-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-3-cyclohexylindole-6-carboxylate
CID 89511964
Methyl 1-[3-(2-bromo-5-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-3-cyclohexylindole-6-carboxylate
CID 123408376
tert-butyl 4-bromoindole-1-carboxylate;4-cyclopropyl-1H-indole-3-carboxylic acid;4-(trifluoromethyl)-1H-indole
CID 159008111
6-Bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;carbon monoxide;ethyl 5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate
CID 159965960
methyl 3-cyclohexyl-1-[(E)-3-[5-fluoro-2-(methylidene-lambda3-bromanyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]indole-6-carboxylate
CID 163845423
Sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide
CID 167535665
Methyl 4-bromo-1-ethylindole-3-carboxylate;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
CID 167579514
Sodium;1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide
CID 167599338
Methyl 4-bromopyrazolo[1,5-a]pyridine-3-carboxylate;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
CID 167674204
Methyl 4-bromo-1-ethylindazole-3-carboxylate;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
CID 167709345
Methyl 5-(benzhydrylideneamino)-3-cyano-4-(methylidene-lambda3-bromanyl)-1-(2,2,2-trifluoroethyl)indole-6-carboxylate
CID 171819903

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-1-(2-fluoroethyl)indole-3-carboxylate;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane?
The IUPAC name of methyl 4-bromo-1-(2-fluoroethyl)indole-3-carboxylate;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane (CID 167648608) is methyl 4-bromo-1-(2-fluoroethyl)indole-3-carboxylate;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane.
What is the SMILES notation for methyl 4-bromo-1-(2-fluoroethyl)indole-3-carboxylate;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane?
The canonical SMILES for methyl 4-bromo-1-(2-fluoroethyl)indole-3-carboxylate;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane is CC1(C)OB(Cc2ccc(C(F)(F)F)cc2)OC1(C)C.COC(=O)c1cn(CCF)c2cccc(Br)c12.COC(=O)c1cn(CCF)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of methyl 4-bromo-1-(2-fluoroethyl)indole-3-carboxylate;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane?
The InChIKey is QGBBEUQFUAFTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4NO2.C14H18BF3O2.C12H11BrFNO2/c1-27-19(26)16-12-25(10-9-21)17-4-2-3-14(18(16)17)11-13-5-7-15(8-6-13)20(22,23)24;1-12(2)13(3,4)20-15(19-12)9-10-5-7-11(8-6-10)14(16,17)18;1-17-12(16)8-7-15(6-5-14)10-4-2-3-9(13)11(8)10/h2-8,12H,9-11H2,1H3;5-8H,9H2,1-4H3;2-4,7H,5-6H2,1H3.
What are the key properties of methyl 4-bromo-1-(2-fluoroethyl)indole-3-carboxylate;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane?
methyl 4-bromo-1-(2-fluoroethyl)indole-3-carboxylate;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane has a molecular weight of 965.58 g/mol, XLogP of 12.05, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-1-(2-fluoroethyl)indole-3-carboxylate;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 167648608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).