7-fluoro-1-[3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindole

C21H24BF2NO4S — CID 141475584

IUPAC7-fluoro-1-[3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindole
SMILESCC1(C)OB(C2=CC(F)=CC(C)(S(=O)(=O)n3ccc4cccc(F)c43)C2)OC1(C)C
InChIInChI=1S/C21H24BF2NO4S/c1-19(2)20(3,4)29-22(28-19)15-11-16(23)13-21(5,12-15)30(26,27)25-10-9-14-7-6-8-17(24)18(14)25/h6-11,13H,12H2,1-5H3
InChIKeyHTQNFLRYINUWDU-UHFFFAOYSA-N
MW435.30 g/mol
LogP4.53
Rot. Bonds3

About 7-fluoro-1-[3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindole

7-fluoro-1-[3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindole (PubChem CID 141475584) has the molecular formula C21H24BF2NO4S and a molecular weight of 435.30 g/mol. Its IUPAC name is 7-fluoro-1-[3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindole.

Molecular Properties

Compound Name7-fluoro-1-[3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindole
PubChem CID141475584
Molecular FormulaC21H24BF2NO4S
Molecular Weight435.30 g/mol
Exact Mass435.15
IUPAC Name7-fluoro-1-[3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindole
SMILESCC1(C)OB(C2=CC(F)=CC(C)(S(=O)(=O)n3ccc4cccc(F)c43)C2)OC1(C)C
InChIInChI=1S/C21H24BF2NO4S/c1-19(2)20(3,4)29-22(28-19)15-11-16(23)13-21(5,12-15)30(26,27)25-10-9-14-7-6-8-17(24)18(14)25/h6-11,13H,12H2,1-5H3
InChIKeyHTQNFLRYINUWDU-UHFFFAOYSA-N
XLogP4.53
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-fluoro-1-[3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindole with MolForge

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Related Compounds

1-(4-Fluoro-benzenesulfonyl)-3-(1-methyl-pyrrolidin-3-yl)-1H-indole
CID 9924959
3-(4-Chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonylindole
CID 11372738
(R)-3-(1-methyl-2-pyrrolidinylmethyl)-1-phenylsulfonylindole
CID 11624561
1-(Benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-fluoroindole
CID 56670120
N,N-dimethyl-2-(1-(phenylsulfonyl)-1H-indol-3-yl)ethanamine
CID 9927441
1-(4-Fluoro-benzenesulfonyl)-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 9929294
[2-(1-Methanesulfonyl-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 10199220
N,N-diethyl-2-(1-(phenylsulfonyl)-1H-indol-3-yl)ethanamine
CID 44420490
1-(Benzenesulfonyl)-3-(1-methylpyrrolidin-3-yl)indole
CID 56659681
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 2734772
1-(phenylsulfonyl)-1H-indol-3-ylboronic acid
CID 2776217
1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 16217778

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-[3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindole?
The IUPAC name of 7-fluoro-1-[3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindole (CID 141475584) is 7-fluoro-1-[3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindole.
What is the SMILES notation for 7-fluoro-1-[3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindole?
The canonical SMILES for 7-fluoro-1-[3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindole is CC1(C)OB(C2=CC(F)=CC(C)(S(=O)(=O)n3ccc4cccc(F)c43)C2)OC1(C)C.
What is the InChIKey of 7-fluoro-1-[3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindole?
The InChIKey is HTQNFLRYINUWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BF2NO4S/c1-19(2)20(3,4)29-22(28-19)15-11-16(23)13-21(5,12-15)30(26,27)25-10-9-14-7-6-8-17(24)18(14)25/h6-11,13H,12H2,1-5H3.
What are the key properties of 7-fluoro-1-[3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindole?
7-fluoro-1-[3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindole has a molecular weight of 435.30 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-[3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindole is sourced from PubChem (CID 141475584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).