ethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate

C20H15F3N2O6S — CID 86639602

IUPACethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3cc(OC)c(OS(=O)(=O)C(F)(F)F)cc32)cc1
InChIInChI=1S/C20H15F3N2O6S/c1-3-30-19(26)12-4-6-14(7-5-12)25-11-13(10-24)15-8-17(29-2)18(9-16(15)25)31-32(27,28)20(21,22)23/h4-9,11H,3H2,1-2H3
InChIKeyLBKRHCZZELMCBC-UHFFFAOYSA-N
MW468.41 g/mol
LogP3.92
Rot. Bonds6

About ethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate

ethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate (PubChem CID 86639602) has the molecular formula C20H15F3N2O6S and a molecular weight of 468.41 g/mol. Its IUPAC name is ethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate
PubChem CID86639602
Molecular FormulaC20H15F3N2O6S
Molecular Weight468.41 g/mol
Exact Mass468.06
IUPAC Nameethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3cc(OC)c(OS(=O)(=O)C(F)(F)F)cc32)cc1
InChIInChI=1S/C20H15F3N2O6S/c1-3-30-19(26)12-4-6-14(7-5-12)25-11-13(10-24)15-8-17(29-2)18(9-16(15)25)31-32(27,28)20(21,22)23/h4-9,11H,3H2,1-2H3
InChIKeyLBKRHCZZELMCBC-UHFFFAOYSA-N
XLogP3.92
TPSA107.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate (CID 86639602) is ethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate is CCOC(=O)c1ccc(-n2cc(C#N)c3cc(OC)c(OS(=O)(=O)C(F)(F)F)cc32)cc1.
What is the InChIKey of ethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate?
The InChIKey is LBKRHCZZELMCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O6S/c1-3-30-19(26)12-4-6-14(7-5-12)25-11-13(10-24)15-8-17(29-2)18(9-16(15)25)31-32(27,28)20(21,22)23/h4-9,11H,3H2,1-2H3.
What are the key properties of ethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate?
ethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate has a molecular weight of 468.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate is sourced from PubChem (CID 86639602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).