[1-(benzenesulfonyl)indol-3-yl]boronic acid;2-bromo-5-chloro-4-(3H-inden-1-yl)pyridine;2-bromo-5-chloro-4-iodopyridine

C33H23BBr2Cl2IN3O4S — CID 159388269

IUPAC[1-(benzenesulfonyl)indol-3-yl]boronic acid;2-bromo-5-chloro-4-(3H-inden-1-yl)pyridine;2-bromo-5-chloro-4-iodopyridine
SMILESClc1cnc(Br)cc1C1=CCc2ccccc21.Clc1cnc(Br)cc1I.O=S(=O)(c1ccccc1)n1cc(B(O)O)c2ccccc21
InChIInChI=1S/C14H12BNO4S.C14H9BrClN.C5H2BrClIN/c17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11;15-14-7-12(13(16)8-17-14)11-6-5-9-3-1-2-4-10(9)11;6-5-1-4(8)3(7)2-9-5/h1-10,17-18H;1-4,6-8H,5H2;1-2H
InChIKeyLLTXVOFNFOJOIR-UHFFFAOYSA-N
MW926.06 g/mol
LogP8.15
Rot. Bonds4

About [1-(benzenesulfonyl)indol-3-yl]boronic acid;2-bromo-5-chloro-4-(3H-inden-1-yl)pyridine;2-bromo-5-chloro-4-iodopyridine

[1-(benzenesulfonyl)indol-3-yl]boronic acid;2-bromo-5-chloro-4-(3H-inden-1-yl)pyridine;2-bromo-5-chloro-4-iodopyridine (PubChem CID 159388269) has the molecular formula C33H23BBr2Cl2IN3O4S and a molecular weight of 926.06 g/mol. Its IUPAC name is [1-(benzenesulfonyl)indol-3-yl]boronic acid;2-bromo-5-chloro-4-(3H-inden-1-yl)pyridine;2-bromo-5-chloro-4-iodopyridine.

Molecular Properties

Compound Name[1-(benzenesulfonyl)indol-3-yl]boronic acid;2-bromo-5-chloro-4-(3H-inden-1-yl)pyridine;2-bromo-5-chloro-4-iodopyridine
PubChem CID159388269
Molecular FormulaC33H23BBr2Cl2IN3O4S
Molecular Weight926.06 g/mol
Exact Mass922.83
IUPAC Name[1-(benzenesulfonyl)indol-3-yl]boronic acid;2-bromo-5-chloro-4-(3H-inden-1-yl)pyridine;2-bromo-5-chloro-4-iodopyridine
SMILESClc1cnc(Br)cc1C1=CCc2ccccc21.Clc1cnc(Br)cc1I.O=S(=O)(c1ccccc1)n1cc(B(O)O)c2ccccc21
InChIInChI=1S/C14H12BNO4S.C14H9BrClN.C5H2BrClIN/c17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11;15-14-7-12(13(16)8-17-14)11-6-5-9-3-1-2-4-10(9)11;6-5-1-4(8)3(7)2-9-5/h1-10,17-18H;1-4,6-8H,5H2;1-2H
InChIKeyLLTXVOFNFOJOIR-UHFFFAOYSA-N
XLogP8.15
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.06
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(2-Bromo-5-chloro-4-pyridinyl)-1-(phenylsulfonyl)-1h-indole
CID 90102107
3-bromo-2-chloro-N-methyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]pyridin-4-amine
CID 141441833
[1-(Benzenesulfonyl)indol-3-yl]boronic acid;6-bromo-5-chloropyridin-2-amine;5-chloro-6-(1-phenylindol-3-yl)pyridin-2-amine;sulfur dioxide
CID 160514832
[1-(benzenesulfonyl)indol-3-yl]boronic acid;2-bromo-5-chloro-4-(3H-inden-1-yl)pyridine;2-bromo-5-chloro-4-iodopyridine;methane
CID 161726859
[1-(Benzenesulfonyl)indol-3-yl]boronic acid;2-bromo-5-chloro-4-iodopyridine;3-(2-bromo-5-chloro-4-pyridinyl)-1-phenylindole;sulfur dioxide
CID 161904748

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)indol-3-yl]boronic acid;2-bromo-5-chloro-4-(3H-inden-1-yl)pyridine;2-bromo-5-chloro-4-iodopyridine?
The IUPAC name of [1-(benzenesulfonyl)indol-3-yl]boronic acid;2-bromo-5-chloro-4-(3H-inden-1-yl)pyridine;2-bromo-5-chloro-4-iodopyridine (CID 159388269) is [1-(benzenesulfonyl)indol-3-yl]boronic acid;2-bromo-5-chloro-4-(3H-inden-1-yl)pyridine;2-bromo-5-chloro-4-iodopyridine.
What is the SMILES notation for [1-(benzenesulfonyl)indol-3-yl]boronic acid;2-bromo-5-chloro-4-(3H-inden-1-yl)pyridine;2-bromo-5-chloro-4-iodopyridine?
The canonical SMILES for [1-(benzenesulfonyl)indol-3-yl]boronic acid;2-bromo-5-chloro-4-(3H-inden-1-yl)pyridine;2-bromo-5-chloro-4-iodopyridine is Clc1cnc(Br)cc1C1=CCc2ccccc21.Clc1cnc(Br)cc1I.O=S(=O)(c1ccccc1)n1cc(B(O)O)c2ccccc21.
What is the InChIKey of [1-(benzenesulfonyl)indol-3-yl]boronic acid;2-bromo-5-chloro-4-(3H-inden-1-yl)pyridine;2-bromo-5-chloro-4-iodopyridine?
The InChIKey is LLTXVOFNFOJOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BNO4S.C14H9BrClN.C5H2BrClIN/c17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11;15-14-7-12(13(16)8-17-14)11-6-5-9-3-1-2-4-10(9)11;6-5-1-4(8)3(7)2-9-5/h1-10,17-18H;1-4,6-8H,5H2;1-2H.
What are the key properties of [1-(benzenesulfonyl)indol-3-yl]boronic acid;2-bromo-5-chloro-4-(3H-inden-1-yl)pyridine;2-bromo-5-chloro-4-iodopyridine?
[1-(benzenesulfonyl)indol-3-yl]boronic acid;2-bromo-5-chloro-4-(3H-inden-1-yl)pyridine;2-bromo-5-chloro-4-iodopyridine has a molecular weight of 926.06 g/mol, XLogP of 8.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)indol-3-yl]boronic acid;2-bromo-5-chloro-4-(3H-inden-1-yl)pyridine;2-bromo-5-chloro-4-iodopyridine is sourced from PubChem (CID 159388269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).