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

C52H45BBr2F4N4O6S2 — CID 159124055

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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene

3-bromo-5-fluoro-1H-indene;ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene (PubChem CID 159124055) has the molecular formula C52H45BBr2F4N4O6S2 and a molecular weight of 1132.70 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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene.

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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene
• PubChem CID: 159124055
• Molecular Formula: C52H45BBr2F4N4O6S2
• Molecular Weight: 1132.70 g/mol
• Exact Mass: 1130.12
• 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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene
• 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.Fc1ccc2c(c1)C(Br)=CC2.Fc1ccc2c(c1)C=CC2
• InChI: InChI=1S/C20H22BFN2O4S.C14H10BrFN2O2S.C9H6BrF.C9H7F/c1-6-26-17(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;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/h7-11H,6H2,1-5H3;3-7H,2H2,1H3;1,3-5H,2H2;1,3-6H,2H2
• InChIKey: KGBGXAVMAVMOQU-UHFFFAOYSA-N
• XLogP: 13.38
• TPSA: 106.70 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.70
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene?

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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene (CID 159124055) 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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene.

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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene?

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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene 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.Fc1ccc2c(c1)C(Br)=CC2.Fc1ccc2c(c1)C=CC2.

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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene?

The InChIKey is KGBGXAVMAVMOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BFN2O4S.C14H10BrFN2O2S.C9H6BrF.C9H7F/c1-6-26-17(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;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/h7-11H,6H2,1-5H3;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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene?

3-bromo-5-fluoro-1H-indene;ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene has a molecular weight of 1132.70 g/mol, XLogP of 13.38, 7 rotatable bonds, 0 hydrogen bond donors, and 12 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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene is sourced from PubChem (CID 159124055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).