1-(benzenesulfonyl)-5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C20H21BBrNO4S — CID 172609522

IUPAC1-(benzenesulfonyl)-5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2cc3cc(Br)ccc3n2S(=O)(=O)c2ccccc2)OC1(C)C
InChIInChI=1S/C20H21BBrNO4S/c1-19(2)20(3,4)27-21(26-19)18-13-14-12-15(22)10-11-17(14)23(18)28(24,25)16-8-6-5-7-9-16/h5-13H,1-4H3
InChIKeyPIMAJAMCOUWCFJ-UHFFFAOYSA-N
MW462.17 g/mol
LogP3.94
Rot. Bonds3

About 1-(benzenesulfonyl)-5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

1-(benzenesulfonyl)-5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 172609522) has the molecular formula C20H21BBrNO4S and a molecular weight of 462.17 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID172609522
Molecular FormulaC20H21BBrNO4S
Molecular Weight462.17 g/mol
Exact Mass461.05
IUPAC Name1-(benzenesulfonyl)-5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2cc3cc(Br)ccc3n2S(=O)(=O)c2ccccc2)OC1(C)C
InChIInChI=1S/C20H21BBrNO4S/c1-19(2)20(3,4)27-21(26-19)18-13-14-12-15(22)10-11-17(14)23(18)28(24,25)16-8-6-5-7-9-16/h5-13H,1-4H3
InChIKeyPIMAJAMCOUWCFJ-UHFFFAOYSA-N
XLogP3.94
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.17
LogP ≤ 53.94
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

1-(benzenesulfonyl)-5-bromoindole-2-sulfonyl chloride
CID 88924862
5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 135298225
5-bromo-1-phenylbenzimidazole;1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 161340109
1-(4-methoxyphenyl)sulfonyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 102265650
2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,2-dimethyl-1,3-dihydrocarbazol-4-ylidene]amino]guanidine
CID 22394688
1-(benzenesulfonyl)-2,5-dibromopyrrole
CID 71523732
1-(benzenesulfonyl)-6-bromoindazol-3-amine
CID 163248810
1-(benzenesulfonyl)-2-ethyl-5-methylsulfonylindole
CID 139760319
CID 88588324
CID 88588324
5-bromo-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;9,14-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;molecular hydrogen;hydroiodide
CID 163931465
2-(5-bromo-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973228
2-(4-bromo-2-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676846

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 1-(benzenesulfonyl)-5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 172609522) is 1-(benzenesulfonyl)-5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is CC1(C)OB(c2cc3cc(Br)ccc3n2S(=O)(=O)c2ccccc2)OC1(C)C.
What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is PIMAJAMCOUWCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BBrNO4S/c1-19(2)20(3,4)27-21(26-19)18-13-14-12-15(22)10-11-17(14)23(18)28(24,25)16-8-6-5-7-9-16/h5-13H,1-4H3.
What are the key properties of 1-(benzenesulfonyl)-5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
1-(benzenesulfonyl)-5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 462.17 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 172609522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).