tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate

C22H25FN2O5S — CID 11178391

IUPACtert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate
SMILESCN(CCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25FN2O5S/c1-22(2,3)30-21(26)24(4)14-15-29-19-10-7-9-18-16(19)12-13-25(18)31(27,28)20-11-6-5-8-17(20)23/h5-13H,14-15H2,1-4H3
InChIKeyIMTRJYACVALTOD-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.26
Rot. Bonds6

About tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate

tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate (PubChem CID 11178391) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate
PubChem CID11178391
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Nametert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate
SMILESCN(CCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25FN2O5S/c1-22(2,3)30-21(26)24(4)14-15-29-19-10-7-9-18-16(19)12-13-25(18)31(27,28)20-11-6-5-8-17(20)23/h5-13H,14-15H2,1-4H3
InChIKeyIMTRJYACVALTOD-UHFFFAOYSA-N
XLogP4.26
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate (CID 11178391) is tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate is CN(CCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate?
The InChIKey is IMTRJYACVALTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-22(2,3)30-21(26)24(4)14-15-29-19-10-7-9-18-16(19)12-13-25(18)31(27,28)20-11-6-5-8-17(20)23/h5-13H,14-15H2,1-4H3.
What are the key properties of tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate?
tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate has a molecular weight of 448.52 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate is sourced from PubChem (CID 11178391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).