tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane

C46H56BClF8N6O10S4 — CID 160744302

IUPACtert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane
SMILESCCc1cc2c(cc1F)cc(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C(=O)OC(C)(C)C.CCc1cc2c(cc1F)cc(B(O)O)n2C(=O)OC(C)(C)C.C[C@H](NS(=O)(=O)c1ccc(Cl)nc1)C(F)(F)F.S.S
InChIInChI=1S/C23H25F4N3O4S.C15H19BFNO4.C8H8ClF3N2O2S.2H2S/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;1-5-9-7-12-10(6-11(9)17)8-13(16(20)21)18(12)14(19)22-15(2,3)4;1-5(8(10,11)12)14-17(15,16)6-2-3-7(9)13-4-6;;/h7-13,29H,6H2,1-5H3;6-8,20-21H,5H2,1-4H3;2-5,14H,1H3;2*1H2/t13-;;5-;;/m0.0../s1
InChIKeyRVZMZUKYAAIPNP-RULBJORDSA-N
MW1179.50 g/mol
LogP9.41
Rot. Bonds10

About tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane

tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane (PubChem CID 160744302) has the molecular formula C46H56BClF8N6O10S4 and a molecular weight of 1179.50 g/mol. Its IUPAC name is tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane.

Molecular Properties

Compound Nametert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane
PubChem CID160744302
Molecular FormulaC46H56BClF8N6O10S4
Molecular Weight1179.50 g/mol
Exact Mass1178.26
IUPAC Nametert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane
SMILESCCc1cc2c(cc1F)cc(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C(=O)OC(C)(C)C.CCc1cc2c(cc1F)cc(B(O)O)n2C(=O)OC(C)(C)C.C[C@H](NS(=O)(=O)c1ccc(Cl)nc1)C(F)(F)F.S.S
InChIInChI=1S/C23H25F4N3O4S.C15H19BFNO4.C8H8ClF3N2O2S.2H2S/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;1-5-9-7-12-10(6-11(9)17)8-13(16(20)21)18(12)14(19)22-15(2,3)4;1-5(8(10,11)12)14-17(15,16)6-2-3-7(9)13-4-6;;/h7-13,29H,6H2,1-5H3;6-8,20-21H,5H2,1-4H3;2-5,14H,1H3;2*1H2/t13-;;5-;;/m0.0../s1
InChIKeyRVZMZUKYAAIPNP-RULBJORDSA-N
XLogP9.41
TPSA221.04 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.50
LogP ≤ 59.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[2-[(1R)-1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridyl]indole-1-carboxylate
CID 118951020
Tert-butyl 6-ethyl-5-fluoro-2-[5-(1,1,1-trifluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate
CID 66730585
tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyridin-2-yl]indole-1-carboxylate
CID 66730586
Tert-butyl 6-ethyl-5-fluoro-2-[5-(propan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate
CID 90763868
Tert-butyl 3-[2-[1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]indole-1-carboxylate
CID 118951019
tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane
CID 158095032
tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-(6-ethyl-5-fluoro-1H-indol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;sulfane
CID 160656726
tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-(6-cyclopropyl-1H-indol-2-yl)-N-prop-2-enyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;pyrrolidine
CID 160878817
6-chloro-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)boronic acid;6-(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 162171767
1-(3-chlorophenyl)sulfonyl-3-(difluoromethyl)-5-piperazin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-5-piperazin-1-ylindole;ethane;2-fluorobuta-1,3-diene;(3E)-N-methyl-N-propylhexa-1,3,5-trien-3-amine
CID 144993558
6-chloro-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;(3-cyano-1-cyclobutyl-6-cyclopropylindol-2-yl)boronic acid;6-(3-cyano-1-cyclobutyl-6-cyclopropylindol-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide
CID 157479788
6-chloro-N-(2-deuterio-1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide;[3-cyano-1-(cyclopropylmethyl)-5-fluoro-6-methylindol-2-yl]boronic acid;6-[3-cyano-1-(cyclopropylmethyl)-5-fluoro-6-methylindol-2-yl]-N-(2-deuterio-1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CID 157687366

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane?
The IUPAC name of tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane (CID 160744302) is tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane.
What is the SMILES notation for tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane?
The canonical SMILES for tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane is CCc1cc2c(cc1F)cc(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C(=O)OC(C)(C)C.CCc1cc2c(cc1F)cc(B(O)O)n2C(=O)OC(C)(C)C.C[C@H](NS(=O)(=O)c1ccc(Cl)nc1)C(F)(F)F.S.S.
What is the InChIKey of tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane?
The InChIKey is RVZMZUKYAAIPNP-RULBJORDSA-N. The full InChI is InChI=1S/C23H25F4N3O4S.C15H19BFNO4.C8H8ClF3N2O2S.2H2S/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;1-5-9-7-12-10(6-11(9)17)8-13(16(20)21)18(12)14(19)22-15(2,3)4;1-5(8(10,11)12)14-17(15,16)6-2-3-7(9)13-4-6;;/h7-13,29H,6H2,1-5H3;6-8,20-21H,5H2,1-4H3;2-5,14H,1H3;2*1H2/t13-;;5-;;/m0.0../s1.
What are the key properties of tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane?
tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane has a molecular weight of 1179.50 g/mol, XLogP of 9.41, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane is sourced from PubChem (CID 160744302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).