3,3-dimethyl-5-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-indol-2-one

C17H23N3O4S — CID 110804618

IUPAC3,3-dimethyl-5-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(CC(=O)N3CCN(S(C)(=O)=O)CC3)cc21
InChIInChI=1S/C17H23N3O4S/c1-17(2)13-10-12(4-5-14(13)18-16(17)22)11-15(21)19-6-8-20(9-7-19)25(3,23)24/h4-5,10H,6-9,11H2,1-3H3,(H,18,22)
InChIKeyAESYMHRCYYXKSZ-UHFFFAOYSA-N
MW365.46 g/mol
LogP0.56
Rot. Bonds3

About 3,3-dimethyl-5-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-indol-2-one

3,3-dimethyl-5-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-indol-2-one (PubChem CID 110804618) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 3,3-dimethyl-5-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-indol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-indol-2-one
PubChem CID110804618
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name3,3-dimethyl-5-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(CC(=O)N3CCN(S(C)(=O)=O)CC3)cc21
InChIInChI=1S/C17H23N3O4S/c1-17(2)13-10-12(4-5-14(13)18-16(17)22)11-15(21)19-6-8-20(9-7-19)25(3,23)24/h4-5,10H,6-9,11H2,1-3H3,(H,18,22)
InChIKeyAESYMHRCYYXKSZ-UHFFFAOYSA-N
XLogP0.56
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-indol-2-one
CID 110770924
5-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-3,3-dimethyl-1H-indol-2-one
CID 110801562
4-[2-(3,3-dimethyl-2-oxo-1H-indol-5-yl)acetyl]-N-propylpiperazine-1-carboxamide
CID 110813101
1-(4-methylsulfonylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 51252178
2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804573
2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62499024
3,3-dimethyl-5-(piperazin-1-ylmethyl)-1H-indol-2-one
CID 82484213
1-(4-methylsulfonylpiperazin-1-yl)-2-(4-pyrrol-1-ylphenyl)ethanone
CID 131961363
5-[(1-aminocyclopropyl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 117332888
1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 110804623
5-(bromomethyl)-3,3-dimethyl-1H-indol-2-one
CID 80500983
N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)methyl]propane-1-sulfonamide
CID 110784036

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-indol-2-one?
The IUPAC name of 3,3-dimethyl-5-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-indol-2-one (CID 110804618) is 3,3-dimethyl-5-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-indol-2-one.
What is the SMILES notation for 3,3-dimethyl-5-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-indol-2-one?
The canonical SMILES for 3,3-dimethyl-5-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(CC(=O)N3CCN(S(C)(=O)=O)CC3)cc21.
What is the InChIKey of 3,3-dimethyl-5-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-indol-2-one?
The InChIKey is AESYMHRCYYXKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-17(2)13-10-12(4-5-14(13)18-16(17)22)11-15(21)19-6-8-20(9-7-19)25(3,23)24/h4-5,10H,6-9,11H2,1-3H3,(H,18,22).
What are the key properties of 3,3-dimethyl-5-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-indol-2-one?
3,3-dimethyl-5-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-indol-2-one has a molecular weight of 365.46 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-indol-2-one is sourced from PubChem (CID 110804618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).