1-(6-ethylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone

C19H28FN3O3S — CID 90251744

IUPAC1-(6-ethylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESCCS(=O)(=O)c1cc2c(cc1F)C(C)(C)CN2C(=O)CN1CCN[C@H](C)C1
InChIInChI=1S/C19H28FN3O3S/c1-5-27(25,26)17-9-16-14(8-15(17)20)19(3,4)12-23(16)18(24)11-22-7-6-21-13(2)10-22/h8-9,13,21H,5-7,10-12H2,1-4H3/t13-/m1/s1
InChIKeyCDBRXENAVMNRLZ-CYBMUJFWSA-N
MW397.52 g/mol
LogP1.54
Rot. Bonds4

About 1-(6-ethylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone

1-(6-ethylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (PubChem CID 90251744) has the molecular formula C19H28FN3O3S and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-(6-ethylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-ethylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
PubChem CID90251744
Molecular FormulaC19H28FN3O3S
Molecular Weight397.52 g/mol
Exact Mass397.18
IUPAC Name1-(6-ethylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESCCS(=O)(=O)c1cc2c(cc1F)C(C)(C)CN2C(=O)CN1CCN[C@H](C)C1
InChIInChI=1S/C19H28FN3O3S/c1-5-27(25,26)17-9-16-14(8-15(17)20)19(3,4)12-23(16)18(24)11-22-7-6-21-13(2)10-22/h8-9,13,21H,5-7,10-12H2,1-4H3/t13-/m1/s1
InChIKeyCDBRXENAVMNRLZ-CYBMUJFWSA-N
XLogP1.54
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(6-ethylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R)-3-methylpiperazin-1-yl]-1-(6-methylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 71472075
1-[6-(benzenesulfonyl)-5-fluoro-2,3-dihydroindol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 71472166
1-[6-(benzenesulfonyl)-3,3-dimethyl-2H-indol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 71472241
1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-N,N,3,3-tetramethyl-2H-indole-6-sulfonamide
CID 71472253
1-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
CID 90232004
(2R,5R)-1-[2-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-N,5-dimethylpiperazine-2-carboxamide
CID 90232074
1-(5-fluoro-3,3-dimethyl-6-pyrrolidin-1-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 90232140
1-[3,3-dimethyl-6-(2-methylpropylsulfonyl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
CID 90232167
1-(6-benzylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
CID 90232251
1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-N-propan-2-yl-2H-indole-6-sulfonamide
CID 90232307
1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-N,3,3-trimethyl-2H-indole-6-sulfonamide
CID 90232395
1-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone
CID 90232407

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(6-ethylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (CID 90251744) is 1-(6-ethylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(6-ethylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(6-ethylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone is CCS(=O)(=O)c1cc2c(cc1F)C(C)(C)CN2C(=O)CN1CCN[C@H](C)C1.
What is the InChIKey of 1-(6-ethylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is CDBRXENAVMNRLZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H28FN3O3S/c1-5-27(25,26)17-9-16-14(8-15(17)20)19(3,4)12-23(16)18(24)11-22-7-6-21-13(2)10-22/h8-9,13,21H,5-7,10-12H2,1-4H3/t13-/m1/s1.
What are the key properties of 1-(6-ethylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
1-(6-ethylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 397.52 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 90251744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).