1-(benzenesulfonyl)-4-bromo-6-fluoroindole;1-(benzenesulfonyl)-4-bromo-6-fluoro-2-methylindole;benzenesulfonyl chloride;4-bromo-6-fluoro-1H-indole;4-bromo-6-fluoro-2-methyl-1H-indene;2-(6-fluoro-2-methyl-1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodomethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C86H101B3Br4ClF5IN3O12S3 — CID 157465393

IUPAC1-(benzenesulfonyl)-4-bromo-6-fluoroindole;1-(benzenesulfonyl)-4-bromo-6-fluoro-2-methylindole;benzenesulfonyl chloride;4-bromo-6-fluoro-1H-indole;4-bromo-6-fluoro-2-methyl-1H-indene;2-(6-fluoro-2-methyl-1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodomethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESC.C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1=Cc2c(Br)cc(F)cc2C1.CC1=Cc2c(cc(F)cc2B2OC(C)(C)C(C)(C)O2)C1.CI.Cc1cc2c(Br)cc(F)cc2n1S(=O)(=O)c1ccccc1.Fc1cc(Br)c2cc[nH]c2c1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Br)cc(F)cc21
InChIInChI=1S/C16H20BFO2.C15H11BrFNO2S.C14H9BrFNO2S.C12H24B2O4.C10H8BrF.C8H5BrFN.C6H5ClO2S.CH3I.4CH4/c1-10-6-11-8-12(18)9-14(13(11)7-10)17-19-15(2,3)16(4,5)20-17;1-10-7-13-14(16)8-11(17)9-15(13)18(10)21(19,20)12-5-3-2-4-6-12;15-13-8-10(16)9-14-12(13)6-7-17(14)20(18,19)11-4-2-1-3-5-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6-2-7-4-8(12)5-10(11)9(7)3-6;9-7-3-5(10)4-8-6(7)1-2-11-8;7-10(8,9)6-4-2-1-3-5-6;1-2;;;;/h7-9H,6H2,1-5H3;2-9H,1H3;1-9H;1-8H3;3-5H,2H2,1H3;1-4,11H;1-5H;1H3;4*1H4
InChIKeyBUKKQABUGIAPDE-UHFFFAOYSA-N
MW2074.36 g/mol
LogP25.03
Rot. Bonds7

About 1-(benzenesulfonyl)-4-bromo-6-fluoroindole;1-(benzenesulfonyl)-4-bromo-6-fluoro-2-methylindole;benzenesulfonyl chloride;4-bromo-6-fluoro-1H-indole;4-bromo-6-fluoro-2-methyl-1H-indene;2-(6-fluoro-2-methyl-1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodomethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-(benzenesulfonyl)-4-bromo-6-fluoroindole;1-(benzenesulfonyl)-4-bromo-6-fluoro-2-methylindole;benzenesulfonyl chloride;4-bromo-6-fluoro-1H-indole;4-bromo-6-fluoro-2-methyl-1H-indene;2-(6-fluoro-2-methyl-1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodomethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157465393) has the molecular formula C86H101B3Br4ClF5IN3O12S3 and a molecular weight of 2074.36 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-bromo-6-fluoroindole;1-(benzenesulfonyl)-4-bromo-6-fluoro-2-methylindole;benzenesulfonyl chloride;4-bromo-6-fluoro-1H-indole;4-bromo-6-fluoro-2-methyl-1H-indene;2-(6-fluoro-2-methyl-1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodomethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-bromo-6-fluoroindole;1-(benzenesulfonyl)-4-bromo-6-fluoro-2-methylindole;benzenesulfonyl chloride;4-bromo-6-fluoro-1H-indole;4-bromo-6-fluoro-2-methyl-1H-indene;2-(6-fluoro-2-methyl-1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodomethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID157465393
Molecular FormulaC86H101B3Br4ClF5IN3O12S3
Molecular Weight2074.36 g/mol
Exact Mass2069.22
IUPAC Name1-(benzenesulfonyl)-4-bromo-6-fluoroindole;1-(benzenesulfonyl)-4-bromo-6-fluoro-2-methylindole;benzenesulfonyl chloride;4-bromo-6-fluoro-1H-indole;4-bromo-6-fluoro-2-methyl-1H-indene;2-(6-fluoro-2-methyl-1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodomethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESC.C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1=Cc2c(Br)cc(F)cc2C1.CC1=Cc2c(cc(F)cc2B2OC(C)(C)C(C)(C)O2)C1.CI.Cc1cc2c(Br)cc(F)cc2n1S(=O)(=O)c1ccccc1.Fc1cc(Br)c2cc[nH]c2c1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Br)cc(F)cc21
InChIInChI=1S/C16H20BFO2.C15H11BrFNO2S.C14H9BrFNO2S.C12H24B2O4.C10H8BrF.C8H5BrFN.C6H5ClO2S.CH3I.4CH4/c1-10-6-11-8-12(18)9-14(13(11)7-10)17-19-15(2,3)16(4,5)20-17;1-10-7-13-14(16)8-11(17)9-15(13)18(10)21(19,20)12-5-3-2-4-6-12;15-13-8-10(16)9-14-12(13)6-7-17(14)20(18,19)11-4-2-1-3-5-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6-2-7-4-8(12)5-10(11)9(7)3-6;9-7-3-5(10)4-8-6(7)1-2-11-8;7-10(8,9)6-4-2-1-3-5-6;1-2;;;;/h7-9H,6H2,1-5H3;2-9H,1H3;1-9H;1-8H3;3-5H,2H2,1H3;1-4,11H;1-5H;1H3;4*1H4
InChIKeyBUKKQABUGIAPDE-UHFFFAOYSA-N
XLogP25.03
TPSA183.45 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002074.36
LogP ≤ 525.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-(benzenesulfonyl)-4-bromo-6-fluoroindole;1-(benzenesulfonyl)-4-bromo-6-fluoro-2-methylindole;benzenesulfonyl chloride;4-bromo-6-fluoro-1H-indole;4-bromo-6-fluoro-2-methyl-1H-indene;2-(6-fluoro-2-methyl-1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodomethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1H-indole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 157719096
4-bromo-1-ethylsulfonyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methane
CID 158488754
1-(benzenesulfonyl)-3-bromo-5-fluoroindole;1-(benzenesulfonyl)-5-fluoroindole;5-fluoro-1H-indole;molecular bromine
CID 158574033
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
4-bromo-1-ethylsulfonyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 159999527
3-Bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonyl-3-(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 160132972
acetylene;3-bromo-7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindole;2-fluoro-6-iodo-4-methylaniline;2-fluoro-4-methylaniline;7-fluoro-5-methyl-1H-indole;7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindole;7-fluoro-5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;2-fluoro-4-methyl-6-(2-trimethylsilylethynyl)aniline
CID 160347275
4-bromo-6-fluoro-1H-indene;4-bromo-6-fluoro-1-methylsulfonylindole;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methanesulfonyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161041412
4-amino-N-(6-bromo-1H-indol-5-yl)benzenesulfonamide;4-amino-N-methyl-N-[1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-5-yl]benzenesulfonamide;4-amino-N-methyl-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]benzenesulfonamide
CID 162221149
3-bromo-7-fluoro-1H-indole;3-bromo-7-fluoro-1-methylsulfonylindole;7-fluoro-1H-indole;7-fluoro-1-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;[iodo-(iodoboranylidene-lambda4-sulfanylidene)phosphaniumyl]azanide;methane;methanesulfonyl chloride
CID 167599894

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-bromo-6-fluoroindole;1-(benzenesulfonyl)-4-bromo-6-fluoro-2-methylindole;benzenesulfonyl chloride;4-bromo-6-fluoro-1H-indole;4-bromo-6-fluoro-2-methyl-1H-indene;2-(6-fluoro-2-methyl-1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodomethane;methane;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 1-(benzenesulfonyl)-4-bromo-6-fluoroindole;1-(benzenesulfonyl)-4-bromo-6-fluoro-2-methylindole;benzenesulfonyl chloride;4-bromo-6-fluoro-1H-indole;4-bromo-6-fluoro-2-methyl-1H-indene;2-(6-fluoro-2-methyl-1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodomethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157465393) is 1-(benzenesulfonyl)-4-bromo-6-fluoroindole;1-(benzenesulfonyl)-4-bromo-6-fluoro-2-methylindole;benzenesulfonyl chloride;4-bromo-6-fluoro-1H-indole;4-bromo-6-fluoro-2-methyl-1H-indene;2-(6-fluoro-2-methyl-1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodomethane;methane;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 1-(benzenesulfonyl)-4-bromo-6-fluoroindole;1-(benzenesulfonyl)-4-bromo-6-fluoro-2-methylindole;benzenesulfonyl chloride;4-bromo-6-fluoro-1H-indole;4-bromo-6-fluoro-2-methyl-1H-indene;2-(6-fluoro-2-methyl-1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodomethane;methane;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 1-(benzenesulfonyl)-4-bromo-6-fluoroindole;1-(benzenesulfonyl)-4-bromo-6-fluoro-2-methylindole;benzenesulfonyl chloride;4-bromo-6-fluoro-1H-indole;4-bromo-6-fluoro-2-methyl-1H-indene;2-(6-fluoro-2-methyl-1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodomethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C.C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1=Cc2c(Br)cc(F)cc2C1.CC1=Cc2c(cc(F)cc2B2OC(C)(C)C(C)(C)O2)C1.CI.Cc1cc2c(Br)cc(F)cc2n1S(=O)(=O)c1ccccc1.Fc1cc(Br)c2cc[nH]c2c1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Br)cc(F)cc21.
What is the InChIKey of 1-(benzenesulfonyl)-4-bromo-6-fluoroindole;1-(benzenesulfonyl)-4-bromo-6-fluoro-2-methylindole;benzenesulfonyl chloride;4-bromo-6-fluoro-1H-indole;4-bromo-6-fluoro-2-methyl-1H-indene;2-(6-fluoro-2-methyl-1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodomethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is BUKKQABUGIAPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BFO2.C15H11BrFNO2S.C14H9BrFNO2S.C12H24B2O4.C10H8BrF.C8H5BrFN.C6H5ClO2S.CH3I.4CH4/c1-10-6-11-8-12(18)9-14(13(11)7-10)17-19-15(2,3)16(4,5)20-17;1-10-7-13-14(16)8-11(17)9-15(13)18(10)21(19,20)12-5-3-2-4-6-12;15-13-8-10(16)9-14-12(13)6-7-17(14)20(18,19)11-4-2-1-3-5-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6-2-7-4-8(12)5-10(11)9(7)3-6;9-7-3-5(10)4-8-6(7)1-2-11-8;7-10(8,9)6-4-2-1-3-5-6;1-2;;;;/h7-9H,6H2,1-5H3;2-9H,1H3;1-9H;1-8H3;3-5H,2H2,1H3;1-4,11H;1-5H;1H3;4*1H4.
What are the key properties of 1-(benzenesulfonyl)-4-bromo-6-fluoroindole;1-(benzenesulfonyl)-4-bromo-6-fluoro-2-methylindole;benzenesulfonyl chloride;4-bromo-6-fluoro-1H-indole;4-bromo-6-fluoro-2-methyl-1H-indene;2-(6-fluoro-2-methyl-1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodomethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
1-(benzenesulfonyl)-4-bromo-6-fluoroindole;1-(benzenesulfonyl)-4-bromo-6-fluoro-2-methylindole;benzenesulfonyl chloride;4-bromo-6-fluoro-1H-indole;4-bromo-6-fluoro-2-methyl-1H-indene;2-(6-fluoro-2-methyl-1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodomethane;methane;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 2074.36 g/mol, XLogP of 25.03, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-bromo-6-fluoroindole;1-(benzenesulfonyl)-4-bromo-6-fluoro-2-methylindole;benzenesulfonyl chloride;4-bromo-6-fluoro-1H-indole;4-bromo-6-fluoro-2-methyl-1H-indene;2-(6-fluoro-2-methyl-1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodomethane;methane;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 157465393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).