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

C23H28FN3O4S — CID 90763868

IUPACtert-butyl 6-ethyl-5-fluoro-2-[5-(propan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate
SMILESCCc1cc2c(cc1F)cc(-c1ccc(S(=O)(=O)NC(C)C)cn1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C23H28FN3O4S/c1-7-15-11-20-16(10-18(15)24)12-21(27(20)22(28)31-23(4,5)6)19-9-8-17(13-25-19)32(29,30)26-14(2)3/h8-14,26H,7H2,1-6H3
InChIKeyXEVLKRRHEFYFLP-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.87
Rot. Bonds5

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

tert-butyl 6-ethyl-5-fluoro-2-[5-(propan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate (PubChem CID 90763868) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is tert-butyl 6-ethyl-5-fluoro-2-[5-(propan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-ethyl-5-fluoro-2-[5-(propan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate
PubChem CID90763868
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Nametert-butyl 6-ethyl-5-fluoro-2-[5-(propan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate
SMILESCCc1cc2c(cc1F)cc(-c1ccc(S(=O)(=O)NC(C)C)cn1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C23H28FN3O4S/c1-7-15-11-20-16(10-18(15)24)12-21(27(20)22(28)31-23(4,5)6)19-9-8-17(13-25-19)32(29,30)26-14(2)3/h8-14,26H,7H2,1-6H3
InChIKeyXEVLKRRHEFYFLP-UHFFFAOYSA-N
XLogP4.87
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-(2-indol-1-ylethyl)benzenesulfonamide
CID 4625387
tert-butyl 2-[3-(2-benzenesulfonamidoethyl)phenyl]-1H-indole-1-carboxylate
CID 25190793
tert-butyl 2-[4-(2-benzenesulfonamidoethyl)phenyl]-1H-indole-1-carboxylate
CID 25190794
tert-butyl 2-[4-(benzenesulfonamidomethyl)phenyl]-1H-indole-1-carboxylate
CID 25190795
tert-butyl 2-[4-(3-benzenesulfonamidopropyl)phenyl]-1H-indole-1-carboxylate
CID 25190796
3-[5-(4-Fluoro-benzenesulfonylamino)-3-pyridin-3-ylmethyl-indol-1-yl]-propionic acid
CID 10321666
6-(3-cyano-1-cyclobutyl-6-cyclopropyl-indol-2-yl)-N-isopropyl-pyridine-3-sulfonamide
CID 46937631
6-(3-cyano-1-cyclobutyl-6-cyclopropyl-indol-2-yl)-N-[2-fluoro-1-(fluoromethyl)ethyl]pyridine-3-sulfonamide
CID 46938198
6-(3-cyano-1-cyclobutyl-5-fluoro-indol-2-yl)-N-isopropyl-pyridine-3-sulfonamide
CID 46938201
6-(3-cyano-1-cyclobutyl-6-cyclopropyl-indol-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66730741
6-(3-cyano-1-cyclobutyl-5-fluoro-6-methyl-indol-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66730810
6-[3-cyano-5-fluoro-6-methyl-1-(3-pyridyl)indol-2-yl]-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66730850

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-ethyl-5-fluoro-2-[5-(propan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-ethyl-5-fluoro-2-[5-(propan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate (CID 90763868) is tert-butyl 6-ethyl-5-fluoro-2-[5-(propan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-ethyl-5-fluoro-2-[5-(propan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-ethyl-5-fluoro-2-[5-(propan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate is CCc1cc2c(cc1F)cc(-c1ccc(S(=O)(=O)NC(C)C)cn1)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-ethyl-5-fluoro-2-[5-(propan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate?
The InChIKey is XEVLKRRHEFYFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-7-15-11-20-16(10-18(15)24)12-21(27(20)22(28)31-23(4,5)6)19-9-8-17(13-25-19)32(29,30)26-14(2)3/h8-14,26H,7H2,1-6H3.
What are the key properties of tert-butyl 6-ethyl-5-fluoro-2-[5-(propan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate?
tert-butyl 6-ethyl-5-fluoro-2-[5-(propan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 4.87, 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-(propan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate is sourced from PubChem (CID 90763868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).