diethyl 4,6-bis(trifluoromethyl)-1H-indole-2,3-dicarboxylate

C16H13F6NO4 — CID 19030639

IUPACdiethyl 4,6-bis(trifluoromethyl)-1H-indole-2,3-dicarboxylate
SMILESCCOC(=O)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)OCC
InChIInChI=1S/C16H13F6NO4/c1-3-26-13(24)11-10-8(16(20,21)22)5-7(15(17,18)19)6-9(10)23-12(11)14(25)27-4-2/h5-6,23H,3-4H2,1-2H3
InChIKeyBYOGTRFFFLIUCN-UHFFFAOYSA-N
MW397.27 g/mol
LogP4.56
Rot. Bonds4

About diethyl 4,6-bis(trifluoromethyl)-1H-indole-2,3-dicarboxylate

diethyl 4,6-bis(trifluoromethyl)-1H-indole-2,3-dicarboxylate (PubChem CID 19030639) has the molecular formula C16H13F6NO4 and a molecular weight of 397.27 g/mol. Its IUPAC name is diethyl 4,6-bis(trifluoromethyl)-1H-indole-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4,6-bis(trifluoromethyl)-1H-indole-2,3-dicarboxylate
PubChem CID19030639
Molecular FormulaC16H13F6NO4
Molecular Weight397.27 g/mol
Exact Mass397.07
IUPAC Namediethyl 4,6-bis(trifluoromethyl)-1H-indole-2,3-dicarboxylate
SMILESCCOC(=O)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)OCC
InChIInChI=1S/C16H13F6NO4/c1-3-26-13(24)11-10-8(16(20,21)22)5-7(15(17,18)19)6-9(10)23-12(11)14(25)27-4-2/h5-6,23H,3-4H2,1-2H3
InChIKeyBYOGTRFFFLIUCN-UHFFFAOYSA-N
XLogP4.56
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 141269481
ethyl 3-(difluoromethyl)-6-oxo-4-(trifluoromethyl)-1H-pyridine-2-carboxylate
CID 133102469
ethyl 2-[3-methyl-4-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate
CID 115072663
ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
CID 170871947
ethyl 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylate
CID 54020357
ethyl 5-fluoro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate
CID 168908312
ethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate
CID 67053486
ethyl 2-cyano-6-hydroxy-4-(trifluoromethyl)benzoate
CID 134643116
ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate
CID 18792115
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate
CID 79242596
ethyl 2-bromo-4-chloro-6-(trifluoromethyl)benzoate
CID 164891172

Frequently Asked Questions

What is the IUPAC name of diethyl 4,6-bis(trifluoromethyl)-1H-indole-2,3-dicarboxylate?
The IUPAC name of diethyl 4,6-bis(trifluoromethyl)-1H-indole-2,3-dicarboxylate (CID 19030639) is diethyl 4,6-bis(trifluoromethyl)-1H-indole-2,3-dicarboxylate.
What is the SMILES notation for diethyl 4,6-bis(trifluoromethyl)-1H-indole-2,3-dicarboxylate?
The canonical SMILES for diethyl 4,6-bis(trifluoromethyl)-1H-indole-2,3-dicarboxylate is CCOC(=O)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)OCC.
What is the InChIKey of diethyl 4,6-bis(trifluoromethyl)-1H-indole-2,3-dicarboxylate?
The InChIKey is BYOGTRFFFLIUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6NO4/c1-3-26-13(24)11-10-8(16(20,21)22)5-7(15(17,18)19)6-9(10)23-12(11)14(25)27-4-2/h5-6,23H,3-4H2,1-2H3.
What are the key properties of diethyl 4,6-bis(trifluoromethyl)-1H-indole-2,3-dicarboxylate?
diethyl 4,6-bis(trifluoromethyl)-1H-indole-2,3-dicarboxylate has a molecular weight of 397.27 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,6-bis(trifluoromethyl)-1H-indole-2,3-dicarboxylate is sourced from PubChem (CID 19030639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).