1-[3-bromo-1-(4-methylphenyl)sulfonylindol-7-yl]piperidin-2-one

C20H19BrN2O3S — CID 146446812

IUPAC1-[3-bromo-1-(4-methylphenyl)sulfonylindol-7-yl]piperidin-2-one
SMILESCc1ccc(S(=O)(=O)n2cc(Br)c3cccc(N4CCCCC4=O)c32)cc1
InChIInChI=1S/C20H19BrN2O3S/c1-14-8-10-15(11-9-14)27(25,26)23-13-17(21)16-5-4-6-18(20(16)23)22-12-3-2-7-19(22)24/h4-6,8-11,13H,2-3,7,12H2,1H3
InChIKeyWIZKWDIQSDKFFL-UHFFFAOYSA-N
MW447.35 g/mol
LogP4.47
Rot. Bonds3

About 1-[3-bromo-1-(4-methylphenyl)sulfonylindol-7-yl]piperidin-2-one

1-[3-bromo-1-(4-methylphenyl)sulfonylindol-7-yl]piperidin-2-one (PubChem CID 146446812) has the molecular formula C20H19BrN2O3S and a molecular weight of 447.35 g/mol. Its IUPAC name is 1-[3-bromo-1-(4-methylphenyl)sulfonylindol-7-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[3-bromo-1-(4-methylphenyl)sulfonylindol-7-yl]piperidin-2-one
PubChem CID146446812
Molecular FormulaC20H19BrN2O3S
Molecular Weight447.35 g/mol
Exact Mass446.03
IUPAC Name1-[3-bromo-1-(4-methylphenyl)sulfonylindol-7-yl]piperidin-2-one
SMILESCc1ccc(S(=O)(=O)n2cc(Br)c3cccc(N4CCCCC4=O)c32)cc1
InChIInChI=1S/C20H19BrN2O3S/c1-14-8-10-15(11-9-14)27(25,26)23-13-17(21)16-5-4-6-18(20(16)23)22-12-3-2-7-19(22)24/h4-6,8-11,13H,2-3,7,12H2,1H3
InChIKeyWIZKWDIQSDKFFL-UHFFFAOYSA-N
XLogP4.47
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-7-(4-methyl-2-oxopiperazin-1-yl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile
CID 146446748
1-(2-bromo-5-methylphenyl)piperidin-2-one
CID 82757768
7-bromo-3-ethyl-1-(4-methylphenyl)sulfonylindole
CID 173164693
3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole
CID 118871807
3-iodo-7-methyl-1-(4-methylphenyl)sulfonylindole
CID 118449865
3-bromo-N,N-dimethyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 168940806
1-(3-bromo-2-fluorophenyl)pyrrolidin-2-one
CID 67155260
1-(5-bromo-4-fluoro-2-methylphenyl)piperidin-2-one
CID 107592762
3-bromo-1-(4-methylphenyl)sulfonyl-7-nitroindole;methane;1-(4-methylphenyl)sulfonyl-7-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 163842628
1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 69199779
1-[4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]piperidin-2-one
CID 110616863
3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole
CID 158503491

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-1-(4-methylphenyl)sulfonylindol-7-yl]piperidin-2-one?
The IUPAC name of 1-[3-bromo-1-(4-methylphenyl)sulfonylindol-7-yl]piperidin-2-one (CID 146446812) is 1-[3-bromo-1-(4-methylphenyl)sulfonylindol-7-yl]piperidin-2-one.
What is the SMILES notation for 1-[3-bromo-1-(4-methylphenyl)sulfonylindol-7-yl]piperidin-2-one?
The canonical SMILES for 1-[3-bromo-1-(4-methylphenyl)sulfonylindol-7-yl]piperidin-2-one is Cc1ccc(S(=O)(=O)n2cc(Br)c3cccc(N4CCCCC4=O)c32)cc1.
What is the InChIKey of 1-[3-bromo-1-(4-methylphenyl)sulfonylindol-7-yl]piperidin-2-one?
The InChIKey is WIZKWDIQSDKFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3S/c1-14-8-10-15(11-9-14)27(25,26)23-13-17(21)16-5-4-6-18(20(16)23)22-12-3-2-7-19(22)24/h4-6,8-11,13H,2-3,7,12H2,1H3.
What are the key properties of 1-[3-bromo-1-(4-methylphenyl)sulfonylindol-7-yl]piperidin-2-one?
1-[3-bromo-1-(4-methylphenyl)sulfonylindol-7-yl]piperidin-2-one has a molecular weight of 447.35 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-1-(4-methylphenyl)sulfonylindol-7-yl]piperidin-2-one is sourced from PubChem (CID 146446812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).