methyl 4-fluoro-7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carboxylate

C14H13F4NO3 — CID 66973660

IUPACmethyl 4-fluoro-7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CCOC(F)(F)F)c2c(C)ccc(F)c12
InChIInChI=1S/C14H13F4NO3/c1-8-3-4-10(15)11-9(13(20)21-2)7-19(12(8)11)5-6-22-14(16,17)18/h3-4,7H,5-6H2,1-2H3
InChIKeyIXXDUBLGYJMDKS-UHFFFAOYSA-N
MW319.25 g/mol
LogP3.41
Rot. Bonds4

About methyl 4-fluoro-7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carboxylate

methyl 4-fluoro-7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carboxylate (PubChem CID 66973660) has the molecular formula C14H13F4NO3 and a molecular weight of 319.25 g/mol. Its IUPAC name is methyl 4-fluoro-7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carboxylate
PubChem CID66973660
Molecular FormulaC14H13F4NO3
Molecular Weight319.25 g/mol
Exact Mass319.08
IUPAC Namemethyl 4-fluoro-7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CCOC(F)(F)F)c2c(C)ccc(F)c12
InChIInChI=1S/C14H13F4NO3/c1-8-3-4-10(15)11-9(13(20)21-2)7-19(12(8)11)5-6-22-14(16,17)18/h3-4,7H,5-6H2,1-2H3
InChIKeyIXXDUBLGYJMDKS-UHFFFAOYSA-N
XLogP3.41
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoro-1-[4-fluoro-1-(2-methoxyethyl)-7-methylindol-3-yl]ethanone
CID 66973635
2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 86671639
methyl 5,8-dimethyl-4-oxo-1-[4-(trifluoromethyl)phenyl]quinoline-3-carboxylate
CID 177224137
methyl 7-fluoro-4-methyl-1-benzofuran-3-carboxylate
CID 165463727
dimethyl 3-(methoxymethyl)-6-methylpyrrolo[3,2-e]indole-1,8-dicarboxylate
CID 101274681
methyl 2-(2,6-difluoro-3-methylanilino)acetate
CID 82818418
methyl 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate
CID 21380606
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
methyl 1-(2-benzoyloxyethyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 170700107
2,2,2-trifluoro-1-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]ethanone
CID 86671580
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride
CID 87327042
1-(2-methoxyethyl)-7-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 67237776

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carboxylate?
The IUPAC name of methyl 4-fluoro-7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carboxylate (CID 66973660) is methyl 4-fluoro-7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carboxylate.
What is the SMILES notation for methyl 4-fluoro-7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carboxylate?
The canonical SMILES for methyl 4-fluoro-7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carboxylate is COC(=O)c1cn(CCOC(F)(F)F)c2c(C)ccc(F)c12.
What is the InChIKey of methyl 4-fluoro-7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carboxylate?
The InChIKey is IXXDUBLGYJMDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4NO3/c1-8-3-4-10(15)11-9(13(20)21-2)7-19(12(8)11)5-6-22-14(16,17)18/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 4-fluoro-7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carboxylate?
methyl 4-fluoro-7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carboxylate has a molecular weight of 319.25 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carboxylate is sourced from PubChem (CID 66973660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).