6-O-ethyl 3-O-methyl 2-(trifluoromethyl)-1H-indole-3,6-dicarboxylate

C14H12F3NO4 — CID 141445399

IUPAC6-O-ethyl 3-O-methyl 2-(trifluoromethyl)-1H-indole-3,6-dicarboxylate
SMILESCCOC(=O)c1ccc2c(C(=O)OC)c(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C14H12F3NO4/c1-3-22-12(19)7-4-5-8-9(6-7)18-11(14(15,16)17)10(8)13(20)21-2/h4-6,18H,3H2,1-2H3
InChIKeyVMDCCHKWZLALDL-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.15
Rot. Bonds3

About 6-O-ethyl 3-O-methyl 2-(trifluoromethyl)-1H-indole-3,6-dicarboxylate

6-O-ethyl 3-O-methyl 2-(trifluoromethyl)-1H-indole-3,6-dicarboxylate (PubChem CID 141445399) has the molecular formula C14H12F3NO4 and a molecular weight of 315.25 g/mol. Its IUPAC name is 6-O-ethyl 3-O-methyl 2-(trifluoromethyl)-1H-indole-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 3-O-methyl 2-(trifluoromethyl)-1H-indole-3,6-dicarboxylate
PubChem CID141445399
Molecular FormulaC14H12F3NO4
Molecular Weight315.25 g/mol
Exact Mass315.07
IUPAC Name6-O-ethyl 3-O-methyl 2-(trifluoromethyl)-1H-indole-3,6-dicarboxylate
SMILESCCOC(=O)c1ccc2c(C(=O)OC)c(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C14H12F3NO4/c1-3-22-12(19)7-4-5-8-9(6-7)18-11(14(15,16)17)10(8)13(20)21-2/h4-6,18H,3H2,1-2H3
InChIKeyVMDCCHKWZLALDL-UHFFFAOYSA-N
XLogP3.15
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate
CID 614749
ethyl 6-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 91759070
ethyl 5-cyano-2-(trifluoromethyl)-1H-indole-3-carboxylate
CID 15321207
ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 11782464
6-methyl-2-(trifluoromethyl)-1H-indole-3-carboxylic acid
CID 83488076
diethyl 10H-[1]benzoselenolo[3,2-b]indole-2,7-dicarboxylate
CID 14976421
ethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 91759073
4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid
CID 135837786
6-O-ethyl 2-O-methyl 3-benzoyl-4-oxo-1H-quinoline-2,6-dicarboxylate
CID 1208018
methyl 7-chloro-2-(trifluoromethyl)-1H-indole-3-carboxylate
CID 141445406
ethyl 4-oxo-2-phenyl-1H-quinoline-7-carboxylate
CID 155209422
2-amino-1-[2-(trifluoromethyl)-1H-indol-3-yl]ethanone
CID 84703215

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 3-O-methyl 2-(trifluoromethyl)-1H-indole-3,6-dicarboxylate?
The IUPAC name of 6-O-ethyl 3-O-methyl 2-(trifluoromethyl)-1H-indole-3,6-dicarboxylate (CID 141445399) is 6-O-ethyl 3-O-methyl 2-(trifluoromethyl)-1H-indole-3,6-dicarboxylate.
What is the SMILES notation for 6-O-ethyl 3-O-methyl 2-(trifluoromethyl)-1H-indole-3,6-dicarboxylate?
The canonical SMILES for 6-O-ethyl 3-O-methyl 2-(trifluoromethyl)-1H-indole-3,6-dicarboxylate is CCOC(=O)c1ccc2c(C(=O)OC)c(C(F)(F)F)[nH]c2c1.
What is the InChIKey of 6-O-ethyl 3-O-methyl 2-(trifluoromethyl)-1H-indole-3,6-dicarboxylate?
The InChIKey is VMDCCHKWZLALDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO4/c1-3-22-12(19)7-4-5-8-9(6-7)18-11(14(15,16)17)10(8)13(20)21-2/h4-6,18H,3H2,1-2H3.
What are the key properties of 6-O-ethyl 3-O-methyl 2-(trifluoromethyl)-1H-indole-3,6-dicarboxylate?
6-O-ethyl 3-O-methyl 2-(trifluoromethyl)-1H-indole-3,6-dicarboxylate has a molecular weight of 315.25 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 3-O-methyl 2-(trifluoromethyl)-1H-indole-3,6-dicarboxylate is sourced from PubChem (CID 141445399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).