3-bromo-5-fluoro-1H-indene;ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid

C92H77BBr2F6N10O14S6 — CID 158069576

About 3-bromo-5-fluoro-1H-indene;ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid

3-bromo-5-fluoro-1H-indene;ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 158069576) has the molecular formula C92H77BBr2F6N10O14S6 and a molecular weight of 2023.69 g/mol. Its IUPAC name is 3-bromo-5-fluoro-1H-indene;ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-bromo-5-fluoro-1H-indene;ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 158069576
• Molecular Formula: C92H77BBr2F6N10O14S6
• Molecular Weight: 2023.69 g/mol
• Exact Mass: 2020.23
• IUPAC Name: 3-bromo-5-fluoro-1H-indene;ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: CCOC(=O)c1csc(-n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)ccc32)n1.CCOC(=O)c1csc(-n2cc(Br)c3cc(F)ccc32)n1.CCOC(=O)c1csc(-n2cc(Cc3ccc(S(N)(=O)=O)cc3)c3cc(F)ccc32)n1.Fc1ccc2c(c1)C(Br)=CC2.Fc1ccc2c(c1)C=CC2.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(F)cc23)cc1
• InChI: InChI=1S/C21H18FN3O4S2.C20H22BFN2O4S.C19H14FN3O4S2.C14H10BrFN2O2S.C9H6BrF.C9H7F/c1-2-29-20(26)18-12-30-21(24-18)25-11-14(17-10-15(22)5-8-19(17)25)9-13-3-6-16(7-4-13)31(23,27)28;1-6-26-17(25)15-11-29-18(23-15)24-10-14(13-9-12(22)7-8-16(13)24)21-27-19(2,3)20(4,5)28-21;20-13-3-6-17-15(8-13)12(7-11-1-4-14(5-2-11)29(21,26)27)9-23(17)19-22-16(10-28-19)18(24)25;1-2-20-13(19)11-7-21-14(17-11)18-6-10(15)9-5-8(16)3-4-12(9)18;10-9-4-2-6-1-3-7(11)5-8(6)9;10-9-5-4-7-2-1-3-8(7)6-9/h3-8,10-12H,2,9H2,1H3,(H2,23,27,28);7-11H,6H2,1-5H3;1-6,8-10H,7H2,(H,24,25)(H2,21,26,27);3-7H,2H2,1H3;1,3-5H,2H2;1,3-6H,2H2
• InChIKey: FLQWIYIYYJTTBU-UHFFFAOYSA-N
• XLogP: 20.18
• TPSA: 326.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2023.69
LogP ≤ 5	20.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-1H-indene;ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 3-bromo-5-fluoro-1H-indene;ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 158069576) is 3-bromo-5-fluoro-1H-indene;ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 3-bromo-5-fluoro-1H-indene;ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 3-bromo-5-fluoro-1H-indene;ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is CCOC(=O)c1csc(-n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)ccc32)n1.CCOC(=O)c1csc(-n2cc(Br)c3cc(F)ccc32)n1.CCOC(=O)c1csc(-n2cc(Cc3ccc(S(N)(=O)=O)cc3)c3cc(F)ccc32)n1.Fc1ccc2c(c1)C(Br)=CC2.Fc1ccc2c(c1)C=CC2.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(F)cc23)cc1.

What is the InChIKey of 3-bromo-5-fluoro-1H-indene;ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is FLQWIYIYYJTTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S2.C20H22BFN2O4S.C19H14FN3O4S2.C14H10BrFN2O2S.C9H6BrF.C9H7F/c1-2-29-20(26)18-12-30-21(24-18)25-11-14(17-10-15(22)5-8-19(17)25)9-13-3-6-16(7-4-13)31(23,27)28;1-6-26-17(25)15-11-29-18(23-15)24-10-14(13-9-12(22)7-8-16(13)24)21-27-19(2,3)20(4,5)28-21;20-13-3-6-17-15(8-13)12(7-11-1-4-14(5-2-11)29(21,26)27)9-23(17)19-22-16(10-28-19)18(24)25;1-2-20-13(19)11-7-21-14(17-11)18-6-10(15)9-5-8(16)3-4-12(9)18;10-9-4-2-6-1-3-7(11)5-8(6)9;10-9-5-4-7-2-1-3-8(7)6-9/h3-8,10-12H,2,9H2,1H3,(H2,23,27,28);7-11H,6H2,1-5H3;1-6,8-10H,7H2,(H,24,25)(H2,21,26,27);3-7H,2H2,1H3;1,3-5H,2H2;1,3-6H,2H2.

What are the key properties of 3-bromo-5-fluoro-1H-indene;ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?

3-bromo-5-fluoro-1H-indene;ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 2023.69 g/mol, XLogP of 20.18, 18 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-fluoro-1H-indene;ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 158069576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).