2-bromo-1-[6-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone

C19H17BrFNO3S — CID 121473320

IUPAC2-bromo-1-[6-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone
SMILESCc1cc(C)c(S(=O)(=O)n2cc(C(=O)CBr)c3ccc(F)cc32)c(C)c1
InChIInChI=1S/C19H17BrFNO3S/c1-11-6-12(2)19(13(3)7-11)26(24,25)22-10-16(18(23)9-20)15-5-4-14(21)8-17(15)22/h4-8,10H,9H2,1-3H3
InChIKeyKKVRFAVFELGTLS-UHFFFAOYSA-N
MW438.32 g/mol
LogP4.52
Rot. Bonds4

About 2-bromo-1-[6-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone

2-bromo-1-[6-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone (PubChem CID 121473320) has the molecular formula C19H17BrFNO3S and a molecular weight of 438.32 g/mol. Its IUPAC name is 2-bromo-1-[6-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[6-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone
PubChem CID121473320
Molecular FormulaC19H17BrFNO3S
Molecular Weight438.32 g/mol
Exact Mass437.01
IUPAC Name2-bromo-1-[6-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone
SMILESCc1cc(C)c(S(=O)(=O)n2cc(C(=O)CBr)c3ccc(F)cc32)c(C)c1
InChIInChI=1S/C19H17BrFNO3S/c1-11-6-12(2)19(13(3)7-11)26(24,25)22-10-16(18(23)9-20)15-5-4-14(21)8-17(15)22/h4-8,10H,9H2,1-3H3
InChIKeyKKVRFAVFELGTLS-UHFFFAOYSA-N
XLogP4.52
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 54.52
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

2-chloro-1-[6-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone
CID 154408671
[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]-2-oxoethyl] acetate
CID 121473337
1-(5-fluoro-1-methylsulfonylindol-3-yl)propan-1-one
CID 134345481
3-bromo-1-(2,4,6-trimethylphenyl)sulfonylindole
CID 13349625
2-bromo-1-(5-fluoro-2-methylsulfonylphenyl)ethanone
CID 99770937
5-fluoro-1-methylsulfonylindole-3-carboxylic acid
CID 90030984
2-bromo-1-(2,4-difluorophenyl)ethanone
CID 2774185
2-[(E)-1-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pentylideneamino]guanidine
CID 87970714
N-[(2,4-difluorophenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 44591915
3-[(8aR)-1,2,3,5,8,8a-hexahydroindolizin-7-yl]-5-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindole
CID 20666239
1-(5-fluoro-1-methylsulfonylindol-3-yl)ethanone
CID 118447151
1-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 121473450

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[6-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone?
The IUPAC name of 2-bromo-1-[6-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone (CID 121473320) is 2-bromo-1-[6-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[6-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone?
The canonical SMILES for 2-bromo-1-[6-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone is Cc1cc(C)c(S(=O)(=O)n2cc(C(=O)CBr)c3ccc(F)cc32)c(C)c1.
What is the InChIKey of 2-bromo-1-[6-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone?
The InChIKey is KKVRFAVFELGTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFNO3S/c1-11-6-12(2)19(13(3)7-11)26(24,25)22-10-16(18(23)9-20)15-5-4-14(21)8-17(15)22/h4-8,10H,9H2,1-3H3.
What are the key properties of 2-bromo-1-[6-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone?
2-bromo-1-[6-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone has a molecular weight of 438.32 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[6-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone is sourced from PubChem (CID 121473320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).