2-(1,2-dimethylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C17H23N3O3S — CID 110804596

IUPAC2-(1,2-dimethylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCc1c(CC(=O)N2CCN(S(C)(=O)=O)CC2)c2ccccc2n1C
InChIInChI=1S/C17H23N3O3S/c1-13-15(14-6-4-5-7-16(14)18(13)2)12-17(21)19-8-10-20(11-9-19)24(3,22)23/h4-7H,8-12H2,1-3H3
InChIKeyZEBICMCSZVZHKB-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.13
Rot. Bonds3

About 2-(1,2-dimethylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-(1,2-dimethylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 110804596) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-(1,2-dimethylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,2-dimethylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID110804596
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name2-(1,2-dimethylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCc1c(CC(=O)N2CCN(S(C)(=O)=O)CC2)c2ccccc2n1C
InChIInChI=1S/C17H23N3O3S/c1-13-15(14-6-4-5-7-16(14)18(13)2)12-17(21)19-8-10-20(11-9-19)24(3,22)23/h4-7H,8-12H2,1-3H3
InChIKeyZEBICMCSZVZHKB-UHFFFAOYSA-N
XLogP1.13
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(1,2-dimethylindol-3-yl)-1-piperidin-1-ylethanone
CID 110768819
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,2-dimethylindol-3-yl)ethanone
CID 110800544
1-[4-[2-(1,2-dimethylindol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806360
N-tert-butyl-4-[2-(1,2-dimethylindol-3-yl)acetyl]piperazine-1-carboxamide
CID 110813029
4-[2-(1,2-dimethylindol-3-yl)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813872
(1,2-dimethylindol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809906
2-(1,2-dimethylindol-3-yl)acetamide
CID 67627690
(1-methylindol-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 29139344
2-(1,2-dimethylindol-3-yl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 113211418
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 3238984
1-[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803980
1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 51252135

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1,2-dimethylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 110804596) is 2-(1,2-dimethylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1,2-dimethylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1,2-dimethylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone is Cc1c(CC(=O)N2CCN(S(C)(=O)=O)CC2)c2ccccc2n1C.
What is the InChIKey of 2-(1,2-dimethylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is ZEBICMCSZVZHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-13-15(14-6-4-5-7-16(14)18(13)2)12-17(21)19-8-10-20(11-9-19)24(3,22)23/h4-7H,8-12H2,1-3H3.
What are the key properties of 2-(1,2-dimethylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-(1,2-dimethylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 349.46 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110804596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).