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

C36H40BBr2F3N2O6S2 — CID 158488754

IUPAC4-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
SMILESC.CCS(=O)(=O)n1ccc2c(B3OC(C)(C)C(C)(C)O3)cc(F)cc21.CCS(=O)(=O)n1ccc2c(Br)cc(F)cc21.Fc1cc(Br)c2c(c1)CC=C2
InChIInChI=1S/C16H21BFNO4S.C10H9BrFNO2S.C9H6BrF.CH4/c1-6-24(20,21)19-8-7-12-13(9-11(18)10-14(12)19)17-22-15(2,3)16(4,5)23-17;1-2-16(14,15)13-4-3-8-9(11)5-7(12)6-10(8)13;10-9-5-7(11)4-6-2-1-3-8(6)9;/h7-10H,6H2,1-5H3;3-6H,2H2,1H3;1,3-5H,2H2;1H4
InChIKeyHIKXJHPIRKZPAW-UHFFFAOYSA-N
MW888.47 g/mol
LogP8.81
Rot. Bonds5

About 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

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 (PubChem CID 158488754) has the molecular formula C36H40BBr2F3N2O6S2 and a molecular weight of 888.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID158488754
Molecular FormulaC36H40BBr2F3N2O6S2
Molecular Weight888.47 g/mol
Exact Mass886.07
IUPAC Name4-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
SMILESC.CCS(=O)(=O)n1ccc2c(B3OC(C)(C)C(C)(C)O3)cc(F)cc21.CCS(=O)(=O)n1ccc2c(Br)cc(F)cc21.Fc1cc(Br)c2c(c1)CC=C2
InChIInChI=1S/C16H21BFNO4S.C10H9BrFNO2S.C9H6BrF.CH4/c1-6-24(20,21)19-8-7-12-13(9-11(18)10-14(12)19)17-22-15(2,3)16(4,5)23-17;1-2-16(14,15)13-4-3-8-9(11)5-7(12)6-10(8)13;10-9-5-7(11)4-6-2-1-3-8(6)9;/h7-10H,6H2,1-5H3;3-6H,2H2,1H3;1,3-5H,2H2;1H4
InChIKeyHIKXJHPIRKZPAW-UHFFFAOYSA-N
XLogP8.81
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.47
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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

4-bromo-1-ethyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;1-ethyl-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;1,1,1-trifluoro-2-iodoethane
CID 157397912
1-[1,3-Dimethyl-6-pyrrolidin-1-ylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonyl-7-fluoroindole
CID 177939793
1-(Cyclopropylmethylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;ethane;7-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 153394750
3-(4-Bromoindol-1-yl)propane-1-sulfonamide;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;ethoxyethane
CID 157086925
6-bromo-1,5-dimethylindole;6-bromo-5-methyl-1H-indene;1,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 157455883
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
4-bromo-6-fluoro-1H-indene;4-bromo-6-fluoro-1-(2-methoxyethyl)indole;1-bromo-2-methoxyethane;6-fluoro-1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157708507
4-bromo-6-fluoro-1H-indene;4-bromo-6-fluoro-1-(2-methoxyethyl)indole;1-bromo-2-methoxyethane;6-fluoro-1-(2-methoxyethyl)-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 157920032
6-bromo-1H-indene;6-bromo-1-propan-2-ylindole;1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 158534274
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
6-bromo-1-ethylindole;6-bromo-1H-indene;1-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 159028749
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCS(=O)(=O)n1ccc2c(B3OC(C)(C)C(C)(C)O3)cc(F)cc21.CCS(=O)(=O)n1ccc2c(Br)cc(F)cc21.Fc1cc(Br)c2c(c1)CC=C2.
What is the InChIKey of 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?
The InChIKey is HIKXJHPIRKZPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BFNO4S.C10H9BrFNO2S.C9H6BrF.CH4/c1-6-24(20,21)19-8-7-12-13(9-11(18)10-14(12)19)17-22-15(2,3)16(4,5)23-17;1-2-16(14,15)13-4-3-8-9(11)5-7(12)6-10(8)13;10-9-5-7(11)4-6-2-1-3-8(6)9;/h7-10H,6H2,1-5H3;3-6H,2H2,1H3;1,3-5H,2H2;1H4.
What are the key properties of 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?
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 has a molecular weight of 888.47 g/mol, XLogP of 8.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158488754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).