1-[1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonyl-7-fluoroindole

C22H27BFNO4S — CID 141448876

IUPAC1-[1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonyl-7-fluoroindole
SMILESCC1=C(B2OC(C)(C)C(C)(C)O2)C=CC(C)(S(=O)(=O)n2ccc3cccc(F)c32)C1
InChIInChI=1S/C22H27BFNO4S/c1-15-14-22(6,12-10-17(15)23-28-20(2,3)21(4,5)29-23)30(26,27)25-13-11-16-8-7-9-18(24)19(16)25/h7-13H,14H2,1-6H3
InChIKeyBNQJHQMUTLHHSL-UHFFFAOYSA-N
MW431.34 g/mol
LogP4.62
Rot. Bonds3

About 1-[1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonyl-7-fluoroindole

1-[1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonyl-7-fluoroindole (PubChem CID 141448876) has the molecular formula C22H27BFNO4S and a molecular weight of 431.34 g/mol. Its IUPAC name is 1-[1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonyl-7-fluoroindole.

Molecular Properties

Compound Name1-[1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonyl-7-fluoroindole
PubChem CID141448876
Molecular FormulaC22H27BFNO4S
Molecular Weight431.34 g/mol
Exact Mass431.17
IUPAC Name1-[1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonyl-7-fluoroindole
SMILESCC1=C(B2OC(C)(C)C(C)(C)O2)C=CC(C)(S(=O)(=O)n2ccc3cccc(F)c32)C1
InChIInChI=1S/C22H27BFNO4S/c1-15-14-22(6,12-10-17(15)23-28-20(2,3)21(4,5)29-23)30(26,27)25-13-11-16-8-7-9-18(24)19(16)25/h7-13H,14H2,1-6H3
InChIKeyBNQJHQMUTLHHSL-UHFFFAOYSA-N
XLogP4.62
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzenesulfonylgramine antagonist, 8
CID 11723168
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
3-(1-Methyl-1,2,3,6-tetrahydro-4-pyridinyl)-1-phenylsulfonylindole
CID 9950402
[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

Frequently Asked Questions

What is the IUPAC name of 1-[1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonyl-7-fluoroindole?
The IUPAC name of 1-[1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonyl-7-fluoroindole (CID 141448876) is 1-[1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonyl-7-fluoroindole.
What is the SMILES notation for 1-[1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonyl-7-fluoroindole?
The canonical SMILES for 1-[1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonyl-7-fluoroindole is CC1=C(B2OC(C)(C)C(C)(C)O2)C=CC(C)(S(=O)(=O)n2ccc3cccc(F)c32)C1.
What is the InChIKey of 1-[1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonyl-7-fluoroindole?
The InChIKey is BNQJHQMUTLHHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BFNO4S/c1-15-14-22(6,12-10-17(15)23-28-20(2,3)21(4,5)29-23)30(26,27)25-13-11-16-8-7-9-18(24)19(16)25/h7-13H,14H2,1-6H3.
What are the key properties of 1-[1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonyl-7-fluoroindole?
1-[1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonyl-7-fluoroindole has a molecular weight of 431.34 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonyl-7-fluoroindole is sourced from PubChem (CID 141448876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).