1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone

C16H11Br2NO3S — CID 165354789

IUPAC1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone
SMILESO=C(c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)C(Br)Br
InChIInChI=1S/C16H11Br2NO3S/c17-16(18)15(20)13-10-19(14-9-5-4-8-12(13)14)23(21,22)11-6-2-1-3-7-11/h1-10,16H
InChIKeyVDLRAUFNXCTHIU-UHFFFAOYSA-N
MW457.14 g/mol
LogP4.18
Rot. Bonds4

About 1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone

1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone (PubChem CID 165354789) has the molecular formula C16H11Br2NO3S and a molecular weight of 457.14 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone
PubChem CID165354789
Molecular FormulaC16H11Br2NO3S
Molecular Weight457.14 g/mol
Exact Mass454.88
IUPAC Name1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone
SMILESO=C(c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)C(Br)Br
InChIInChI=1S/C16H11Br2NO3S/c17-16(18)15(20)13-10-19(14-9-5-4-8-12(13)14)23(21,22)11-6-2-1-3-7-11/h1-10,16H
InChIKeyVDLRAUFNXCTHIU-UHFFFAOYSA-N
XLogP4.18
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.14
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)indole-3-carboxylate
CID 6932015
1-[1-(benzenesulfonyl)indol-3-yl]-3-chloro-3-methyl-2-phenylsulfanylbutan-1-one
CID 14197523
1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one
CID 14061753
1-(benzenesulfonyl)indol-3-amine
CID 142808384
4-[[[1-(benzenesulfonyl)indole-3-carbonyl]amino]methyl]benzoic acid
CID 174661053
2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
CID 57310386
1-[1-(benzenesulfonyl)indol-3-yl]-2-methylprop-2-en-1-imine
CID 123702867
1-(4-butylphenyl)sulfonylindole-3-carboxylic acid
CID 59596767
N-[1-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonyl-N-methylindole-3-carboxamide
CID 66852503
2-[[1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbutylidene]amino]guanidine
CID 87970881
[1-(benzenesulfonyl)indol-3-yl]-(4-hydroxy-3-methoxyphenyl)methanone
CID 19085532
[1-(benzenesulfonyl)indol-3-yl]-trimethylsilane
CID 12908469

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone?
The IUPAC name of 1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone (CID 165354789) is 1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone.
What is the SMILES notation for 1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone?
The canonical SMILES for 1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone is O=C(c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)C(Br)Br.
What is the InChIKey of 1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone?
The InChIKey is VDLRAUFNXCTHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2NO3S/c17-16(18)15(20)13-10-19(14-9-5-4-8-12(13)14)23(21,22)11-6-2-1-3-7-11/h1-10,16H.
What are the key properties of 1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone?
1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone has a molecular weight of 457.14 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone is sourced from PubChem (CID 165354789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).