ethyl 1-(4-fluorophenyl)sulfonylindole-2-carboxylate

C17H14FNO4S — CID 155566972

IUPACethyl 1-(4-fluorophenyl)sulfonylindole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H14FNO4S/c1-2-23-17(20)16-11-12-5-3-4-6-15(12)19(16)24(21,22)14-9-7-13(18)8-10-14/h3-11H,2H2,1H3
InChIKeyYJBUILPMZASESQ-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.19
Rot. Bonds4

About ethyl 1-(4-fluorophenyl)sulfonylindole-2-carboxylate

ethyl 1-(4-fluorophenyl)sulfonylindole-2-carboxylate (PubChem CID 155566972) has the molecular formula C17H14FNO4S and a molecular weight of 347.37 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)sulfonylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)sulfonylindole-2-carboxylate
PubChem CID155566972
Molecular FormulaC17H14FNO4S
Molecular Weight347.37 g/mol
Exact Mass347.06
IUPAC Nameethyl 1-(4-fluorophenyl)sulfonylindole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H14FNO4S/c1-2-23-17(20)16-11-12-5-3-4-6-15(12)19(16)24(21,22)14-9-7-13(18)8-10-14/h3-11H,2H2,1H3
InChIKeyYJBUILPMZASESQ-UHFFFAOYSA-N
XLogP3.19
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)sulfonylindole-2-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)sulfonylindole-2-carboxylate (CID 155566972) is ethyl 1-(4-fluorophenyl)sulfonylindole-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)sulfonylindole-2-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)sulfonylindole-2-carboxylate is CCOC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)sulfonylindole-2-carboxylate?
The InChIKey is YJBUILPMZASESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO4S/c1-2-23-17(20)16-11-12-5-3-4-6-15(12)19(16)24(21,22)14-9-7-13(18)8-10-14/h3-11H,2H2,1H3.
What are the key properties of ethyl 1-(4-fluorophenyl)sulfonylindole-2-carboxylate?
ethyl 1-(4-fluorophenyl)sulfonylindole-2-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)sulfonylindole-2-carboxylate is sourced from PubChem (CID 155566972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).