ethyl 7-[2,2-difluoroethyl(pyridin-2-ylsulfonyl)amino]-5-(2-methoxyethoxy)-1H-indole-2-carboxylate

C21H23F2N3O6S — CID 57476249

IUPACethyl 7-[2,2-difluoroethyl(pyridin-2-ylsulfonyl)amino]-5-(2-methoxyethoxy)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCCOC)cc(N(CC(F)F)S(=O)(=O)c3ccccn3)c2[nH]1
InChIInChI=1S/C21H23F2N3O6S/c1-3-31-21(27)16-11-14-10-15(32-9-8-30-2)12-17(20(14)25-16)26(13-18(22)23)33(28,29)19-6-4-5-7-24-19/h4-7,10-12,18,25H,3,8-9,13H2,1-2H3
InChIKeyUXTKISVDYKCADZ-UHFFFAOYSA-N
MW483.49 g/mol
LogP3.23
Rot. Bonds11

About ethyl 7-[2,2-difluoroethyl(pyridin-2-ylsulfonyl)amino]-5-(2-methoxyethoxy)-1H-indole-2-carboxylate

ethyl 7-[2,2-difluoroethyl(pyridin-2-ylsulfonyl)amino]-5-(2-methoxyethoxy)-1H-indole-2-carboxylate (PubChem CID 57476249) has the molecular formula C21H23F2N3O6S and a molecular weight of 483.49 g/mol. Its IUPAC name is ethyl 7-[2,2-difluoroethyl(pyridin-2-ylsulfonyl)amino]-5-(2-methoxyethoxy)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[2,2-difluoroethyl(pyridin-2-ylsulfonyl)amino]-5-(2-methoxyethoxy)-1H-indole-2-carboxylate
PubChem CID57476249
Molecular FormulaC21H23F2N3O6S
Molecular Weight483.49 g/mol
Exact Mass483.13
IUPAC Nameethyl 7-[2,2-difluoroethyl(pyridin-2-ylsulfonyl)amino]-5-(2-methoxyethoxy)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCCOC)cc(N(CC(F)F)S(=O)(=O)c3ccccn3)c2[nH]1
InChIInChI=1S/C21H23F2N3O6S/c1-3-31-21(27)16-11-14-10-15(32-9-8-30-2)12-17(20(14)25-16)26(13-18(22)23)33(28,29)19-6-4-5-7-24-19/h4-7,10-12,18,25H,3,8-9,13H2,1-2H3
InChIKeyUXTKISVDYKCADZ-UHFFFAOYSA-N
XLogP3.23
TPSA110.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2,2-difluoroethyl(pyridin-2-ylsulfonyl)amino]-5-(2-methoxyethoxy)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 7-[2,2-difluoroethyl(pyridin-2-ylsulfonyl)amino]-5-(2-methoxyethoxy)-1H-indole-2-carboxylate (CID 57476249) is ethyl 7-[2,2-difluoroethyl(pyridin-2-ylsulfonyl)amino]-5-(2-methoxyethoxy)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 7-[2,2-difluoroethyl(pyridin-2-ylsulfonyl)amino]-5-(2-methoxyethoxy)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 7-[2,2-difluoroethyl(pyridin-2-ylsulfonyl)amino]-5-(2-methoxyethoxy)-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(OCCOC)cc(N(CC(F)F)S(=O)(=O)c3ccccn3)c2[nH]1.
What is the InChIKey of ethyl 7-[2,2-difluoroethyl(pyridin-2-ylsulfonyl)amino]-5-(2-methoxyethoxy)-1H-indole-2-carboxylate?
The InChIKey is UXTKISVDYKCADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O6S/c1-3-31-21(27)16-11-14-10-15(32-9-8-30-2)12-17(20(14)25-16)26(13-18(22)23)33(28,29)19-6-4-5-7-24-19/h4-7,10-12,18,25H,3,8-9,13H2,1-2H3.
What are the key properties of ethyl 7-[2,2-difluoroethyl(pyridin-2-ylsulfonyl)amino]-5-(2-methoxyethoxy)-1H-indole-2-carboxylate?
ethyl 7-[2,2-difluoroethyl(pyridin-2-ylsulfonyl)amino]-5-(2-methoxyethoxy)-1H-indole-2-carboxylate has a molecular weight of 483.49 g/mol, XLogP of 3.23, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2,2-difluoroethyl(pyridin-2-ylsulfonyl)amino]-5-(2-methoxyethoxy)-1H-indole-2-carboxylate is sourced from PubChem (CID 57476249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).