4-bromo-1-cyclopropylsulfonyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;cyclopropanesulfonyl chloride;1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C52H65B3Br2ClF3N2O12S3 — CID 158987168

About 4-bromo-1-cyclopropylsulfonyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;cyclopropanesulfonyl chloride;1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

4-bromo-1-cyclopropylsulfonyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;cyclopropanesulfonyl chloride;1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158987168) has the molecular formula C52H65B3Br2ClF3N2O12S3 and a molecular weight of 1290.99 g/mol. Its IUPAC name is 4-bromo-1-cyclopropylsulfonyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;cyclopropanesulfonyl chloride;1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4-bromo-1-cyclopropylsulfonyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;cyclopropanesulfonyl chloride;1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158987168
• Molecular Formula: C52H65B3Br2ClF3N2O12S3
• Molecular Weight: 1290.99 g/mol
• Exact Mass: 1288.20
• IUPAC Name: 4-bromo-1-cyclopropylsulfonyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;cyclopropanesulfonyl chloride;1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(F)cc3c2ccn3S(=O)(=O)C2CC2)OC1(C)C.Fc1cc(Br)c2c(c1)CC=C2.O=S(=O)(C1CC1)n1ccc2c(Br)cc(F)cc21.O=S(=O)(Cl)C1CC1
• InChI: InChI=1S/C17H21BFNO4S.C12H24B2O4.C11H9BrFNO2S.C9H6BrF.C3H5ClO2S/c1-16(2)17(3,4)24-18(23-16)14-9-11(19)10-15-13(14)7-8-20(15)25(21,22)12-5-6-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-10-5-7(13)6-11-9(10)3-4-14(11)17(15,16)8-1-2-8;10-9-5-7(11)4-6-2-1-3-8(6)9;4-7(5,6)3-1-2-3/h7-10,12H,5-6H2,1-4H3;1-8H3;3-6,8H,1-2H2;1,3-5H,2H2;3H,1-2H2
• InChIKey: JPSCOOFPGGWPBY-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 167.66 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.99
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-cyclopropylsulfonyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;cyclopropanesulfonyl chloride;1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 4-bromo-1-cyclopropylsulfonyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;cyclopropanesulfonyl chloride;1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158987168) is 4-bromo-1-cyclopropylsulfonyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;cyclopropanesulfonyl chloride;1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 4-bromo-1-cyclopropylsulfonyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;cyclopropanesulfonyl chloride;1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 4-bromo-1-cyclopropylsulfonyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;cyclopropanesulfonyl chloride;1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(F)cc3c2ccn3S(=O)(=O)C2CC2)OC1(C)C.Fc1cc(Br)c2c(c1)CC=C2.O=S(=O)(C1CC1)n1ccc2c(Br)cc(F)cc21.O=S(=O)(Cl)C1CC1.

What is the InChIKey of 4-bromo-1-cyclopropylsulfonyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;cyclopropanesulfonyl chloride;1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is JPSCOOFPGGWPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BFNO4S.C12H24B2O4.C11H9BrFNO2S.C9H6BrF.C3H5ClO2S/c1-16(2)17(3,4)24-18(23-16)14-9-11(19)10-15-13(14)7-8-20(15)25(21,22)12-5-6-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-10-5-7(13)6-11-9(10)3-4-14(11)17(15,16)8-1-2-8;10-9-5-7(11)4-6-2-1-3-8(6)9;4-7(5,6)3-1-2-3/h7-10,12H,5-6H2,1-4H3;1-8H3;3-6,8H,1-2H2;1,3-5H,2H2;3H,1-2H2.

What are the key properties of 4-bromo-1-cyclopropylsulfonyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;cyclopropanesulfonyl chloride;1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

4-bromo-1-cyclopropylsulfonyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;cyclopropanesulfonyl chloride;1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1290.99 g/mol, XLogP of 11.43, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-cyclopropylsulfonyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;cyclopropanesulfonyl chloride;1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158987168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).