tert-butyl 6-ethyl-5-fluoro-2-[5-(1,1,1-trifluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate

C23H25F4N3O4S — CID 66730585

IUPACtert-butyl 6-ethyl-5-fluoro-2-[5-(1,1,1-trifluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate
SMILESCCc1cc2c(cc1F)cc(-c1ccc(S(=O)(=O)NC(C)C(F)(F)F)cn1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C23H25F4N3O4S/c1-6-14-10-19-15(9-17(14)24)11-20(30(19)21(31)34-22(3,4)5)18-8-7-16(12-28-18)35(32,33)29-13(2)23(25,26)27/h7-13,29H,6H2,1-5H3
InChIKeyUVNGMUPOAMRHOA-UHFFFAOYSA-N
MW515.53 g/mol
LogP5.42
Rot. Bonds5

About tert-butyl 6-ethyl-5-fluoro-2-[5-(1,1,1-trifluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate

tert-butyl 6-ethyl-5-fluoro-2-[5-(1,1,1-trifluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate (PubChem CID 66730585) has the molecular formula C23H25F4N3O4S and a molecular weight of 515.53 g/mol. Its IUPAC name is tert-butyl 6-ethyl-5-fluoro-2-[5-(1,1,1-trifluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-ethyl-5-fluoro-2-[5-(1,1,1-trifluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate
PubChem CID66730585
Molecular FormulaC23H25F4N3O4S
Molecular Weight515.53 g/mol
Exact Mass515.15
IUPAC Nametert-butyl 6-ethyl-5-fluoro-2-[5-(1,1,1-trifluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate
SMILESCCc1cc2c(cc1F)cc(-c1ccc(S(=O)(=O)NC(C)C(F)(F)F)cn1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C23H25F4N3O4S/c1-6-14-10-19-15(9-17(14)24)11-20(30(19)21(31)34-22(3,4)5)18-8-7-16(12-28-18)35(32,33)29-13(2)23(25,26)27/h7-13,29H,6H2,1-5H3
InChIKeyUVNGMUPOAMRHOA-UHFFFAOYSA-N
XLogP5.42
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-ethyl-5-fluoro-2-[5-(1,1,1-trifluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-ethyl-5-fluoro-2-[5-(1,1,1-trifluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate (CID 66730585) is tert-butyl 6-ethyl-5-fluoro-2-[5-(1,1,1-trifluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-ethyl-5-fluoro-2-[5-(1,1,1-trifluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-ethyl-5-fluoro-2-[5-(1,1,1-trifluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate is CCc1cc2c(cc1F)cc(-c1ccc(S(=O)(=O)NC(C)C(F)(F)F)cn1)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-ethyl-5-fluoro-2-[5-(1,1,1-trifluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate?
The InChIKey is UVNGMUPOAMRHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3O4S/c1-6-14-10-19-15(9-17(14)24)11-20(30(19)21(31)34-22(3,4)5)18-8-7-16(12-28-18)35(32,33)29-13(2)23(25,26)27/h7-13,29H,6H2,1-5H3.
What are the key properties of tert-butyl 6-ethyl-5-fluoro-2-[5-(1,1,1-trifluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate?
tert-butyl 6-ethyl-5-fluoro-2-[5-(1,1,1-trifluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate has a molecular weight of 515.53 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-ethyl-5-fluoro-2-[5-(1,1,1-trifluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate is sourced from PubChem (CID 66730585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).