ethyl 5-methoxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate

C20H18F3NO3 — CID 56690107

IUPACethyl 5-methoxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2cccc(C(F)(F)F)c2)c2ccc(OC)cc12
InChIInChI=1S/C20H18F3NO3/c1-4-27-19(25)18-12(2)24(17-9-8-15(26-3)11-16(17)18)14-7-5-6-13(10-14)20(21,22)23/h5-11H,4H2,1-3H3
InChIKeyQACISJDDWLGIAV-UHFFFAOYSA-N
MW377.36 g/mol
LogP5.14
Rot. Bonds4

About ethyl 5-methoxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate

ethyl 5-methoxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate (PubChem CID 56690107) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is ethyl 5-methoxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
PubChem CID56690107
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Nameethyl 5-methoxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2cccc(C(F)(F)F)c2)c2ccc(OC)cc12
InChIInChI=1S/C20H18F3NO3/c1-4-27-19(25)18-12(2)24(17-9-8-15(26-3)11-16(17)18)14-7-5-6-13(10-14)20(21,22)23/h5-11H,4H2,1-3H3
InChIKeyQACISJDDWLGIAV-UHFFFAOYSA-N
XLogP5.14
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.36
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methyl-1-phenyl-5-[2-(trifluoromethyl)benzoyl]oxyindole-3-carboxylate
CID 5160581
ethyl 1-(4-methoxyphenyl)-2-methyl-5-(2-phenoxyethoxy)indole-3-carboxylate
CID 2076757
diethyl-[3-[5-methoxy-2-methyl-1-(3-methylphenyl)indole-3-carbonyl]oxypropyl]azanium
CID 7304711
ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate
CID 3931042
ethyl 1-(3-chlorophenyl)-2-methyl-5-phenacyloxyindole-3-carboxylate
CID 23992877
ethyl 5-methoxy-2-methyl-1-methylsulfonylindole-3-carboxylate
CID 23589053
ethyl 5-methoxy-1-(2-methoxyethyl)-2-methylindole-3-carboxylate
CID 99990777
ethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 68699963
ethyl 1-(benzenesulfonyl)-5-methoxy-2-methylindole-3-carboxylate
CID 10937613
ethyl 5-(2-ethoxy-2-oxoethoxy)-1-(4-ethoxyphenyl)-2-methylindole-3-carboxylate
CID 1038232
ethyl 1-(4-ethoxyphenyl)-5-(1-methoxy-1-oxobutan-2-yl)oxy-2-methylindole-3-carboxylate
CID 19238131
ethyl 5-[(3-cyano-2-pyridinyl)oxy]-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate
CID 1376947

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate?
The IUPAC name of ethyl 5-methoxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate (CID 56690107) is ethyl 5-methoxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate?
The canonical SMILES for ethyl 5-methoxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate is CCOC(=O)c1c(C)n(-c2cccc(C(F)(F)F)c2)c2ccc(OC)cc12.
What is the InChIKey of ethyl 5-methoxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate?
The InChIKey is QACISJDDWLGIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c1-4-27-19(25)18-12(2)24(17-9-8-15(26-3)11-16(17)18)14-7-5-6-13(10-14)20(21,22)23/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 5-methoxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate?
ethyl 5-methoxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate has a molecular weight of 377.36 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate is sourced from PubChem (CID 56690107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).