methyl 6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate

C18H11F6NO2 — CID 155519157

IUPACmethyl 6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(C(F)(F)F)ccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H11F6NO2/c1-27-16(26)15-14(9-2-4-10(5-3-9)17(19,20)21)12-7-6-11(18(22,23)24)8-13(12)25-15/h2-8,25H,1H3
InChIKeyTUJQGXKFEGLWCM-UHFFFAOYSA-N
MW387.28 g/mol
LogP5.66
Rot. Bonds2

About methyl 6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate

methyl 6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate (PubChem CID 155519157) has the molecular formula C18H11F6NO2 and a molecular weight of 387.28 g/mol. Its IUPAC name is methyl 6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
PubChem CID155519157
Molecular FormulaC18H11F6NO2
Molecular Weight387.28 g/mol
Exact Mass387.07
IUPAC Namemethyl 6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(C(F)(F)F)ccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H11F6NO2/c1-27-16(26)15-14(9-2-4-10(5-3-9)17(19,20)21)12-7-6-11(18(22,23)24)8-13(12)25-15/h2-8,25H,1H3
InChIKeyTUJQGXKFEGLWCM-UHFFFAOYSA-N
XLogP5.66
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.28
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
CID 135386772
dimethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2,3-dicarboxylate
CID 18929856
methyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2-carboxylate
CID 22017497
methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate
CID 614749
methyl 3,5-diphenyl-1H-indole-2-carboxylate
CID 135386958
(2S)-2-[[6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carbonyl]amino]-3-phenylpropanoic acid
CID 155539146
3-(4-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1H-indole
CID 141083856
methyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1H-pyridine-4-carboxylate
CID 133092068
methyl 3-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate
CID 117225238
methyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-2-carboxylate
CID 2741057
ethyl 3-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carboxylate
CID 69382649
methyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630678

Frequently Asked Questions

What is the IUPAC name of methyl 6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate (CID 155519157) is methyl 6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cc(C(F)(F)F)ccc2c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate?
The InChIKey is TUJQGXKFEGLWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6NO2/c1-27-16(26)15-14(9-2-4-10(5-3-9)17(19,20)21)12-7-6-11(18(22,23)24)8-13(12)25-15/h2-8,25H,1H3.
What are the key properties of methyl 6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate?
methyl 6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate has a molecular weight of 387.28 g/mol, XLogP of 5.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 155519157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).