diethyl 1-ethyl-4,5,6,7-tetrafluoroindole-2,3-dicarboxylate

C16H15F4NO4 — CID 134836623

IUPACdiethyl 1-ethyl-4,5,6,7-tetrafluoroindole-2,3-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)n(CC)c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C16H15F4NO4/c1-4-21-13-7(9(17)10(18)11(19)12(13)20)8(15(22)24-5-2)14(21)16(23)25-6-3/h4-6H2,1-3H3
InChIKeyIHYVFPYNRIWFJA-UHFFFAOYSA-N
MW361.29 g/mol
LogP3.57
Rot. Bonds5

About diethyl 1-ethyl-4,5,6,7-tetrafluoroindole-2,3-dicarboxylate

diethyl 1-ethyl-4,5,6,7-tetrafluoroindole-2,3-dicarboxylate (PubChem CID 134836623) has the molecular formula C16H15F4NO4 and a molecular weight of 361.29 g/mol. Its IUPAC name is diethyl 1-ethyl-4,5,6,7-tetrafluoroindole-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-ethyl-4,5,6,7-tetrafluoroindole-2,3-dicarboxylate
PubChem CID134836623
Molecular FormulaC16H15F4NO4
Molecular Weight361.29 g/mol
Exact Mass361.09
IUPAC Namediethyl 1-ethyl-4,5,6,7-tetrafluoroindole-2,3-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)n(CC)c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C16H15F4NO4/c1-4-21-13-7(9(17)10(18)11(19)12(13)20)8(15(22)24-5-2)14(21)16(23)25-6-3/h4-6H2,1-3H3
InChIKeyIHYVFPYNRIWFJA-UHFFFAOYSA-N
XLogP3.57
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-ethyl-4,5,6,7-tetrafluoroindole-2,3-dicarboxylate?
The IUPAC name of diethyl 1-ethyl-4,5,6,7-tetrafluoroindole-2,3-dicarboxylate (CID 134836623) is diethyl 1-ethyl-4,5,6,7-tetrafluoroindole-2,3-dicarboxylate.
What is the SMILES notation for diethyl 1-ethyl-4,5,6,7-tetrafluoroindole-2,3-dicarboxylate?
The canonical SMILES for diethyl 1-ethyl-4,5,6,7-tetrafluoroindole-2,3-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)n(CC)c2c(F)c(F)c(F)c(F)c12.
What is the InChIKey of diethyl 1-ethyl-4,5,6,7-tetrafluoroindole-2,3-dicarboxylate?
The InChIKey is IHYVFPYNRIWFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4NO4/c1-4-21-13-7(9(17)10(18)11(19)12(13)20)8(15(22)24-5-2)14(21)16(23)25-6-3/h4-6H2,1-3H3.
What are the key properties of diethyl 1-ethyl-4,5,6,7-tetrafluoroindole-2,3-dicarboxylate?
diethyl 1-ethyl-4,5,6,7-tetrafluoroindole-2,3-dicarboxylate has a molecular weight of 361.29 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-ethyl-4,5,6,7-tetrafluoroindole-2,3-dicarboxylate is sourced from PubChem (CID 134836623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).