1-[5-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone

C22H27N3O3S — CID 110657914

IUPAC1-[5-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(Cc4ccccc4)C(C)C3)ccc21
InChIInChI=1S/C22H27N3O3S/c1-17-15-24(13-12-23(17)16-19-6-4-3-5-7-19)29(27,28)21-8-9-22-20(14-21)10-11-25(22)18(2)26/h3-9,14,17H,10-13,15-16H2,1-2H3
InChIKeySPUAUCWBDGPHEN-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.49
Rot. Bonds4

About 1-[5-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone

1-[5-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 110657914) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-[5-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID110657914
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name1-[5-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(Cc4ccccc4)C(C)C3)ccc21
InChIInChI=1S/C22H27N3O3S/c1-17-15-24(13-12-23(17)16-19-6-4-3-5-7-19)29(27,28)21-8-9-22-20(14-21)10-11-25(22)18(2)26/h3-9,14,17H,10-13,15-16H2,1-2H3
InChIKeySPUAUCWBDGPHEN-UHFFFAOYSA-N
XLogP2.49
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 110657916
1-[5-(4-benzyl-3,5-dimethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 110657750
1-[5-(4-benzylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 7436981
1-[5-(3-methylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 119981862
1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 3238875
1-[4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]propan-2-one
CID 110665636
1-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 119989182
1-[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 3647350
1-[5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 55435701
1-[5-(2,2,6-trimethylmorpholin-4-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 48629717
1-acetyl-N-(4-phenylbutan-2-yl)-2,3-dihydroindole-5-sulfonamide
CID 85457192
1-acetyl-N,N-dibenzyl-2,3-dihydroindole-5-sulfonamide;N-benzyl-1-phenylmethanamine
CID 158402644

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[5-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone (CID 110657914) is 1-[5-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[5-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[5-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(Cc4ccccc4)C(C)C3)ccc21.
What is the InChIKey of 1-[5-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is SPUAUCWBDGPHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-17-15-24(13-12-23(17)16-19-6-4-3-5-7-19)29(27,28)21-8-9-22-20(14-21)10-11-25(22)18(2)26/h3-9,14,17H,10-13,15-16H2,1-2H3.
What are the key properties of 1-[5-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone?
1-[5-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 413.54 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 110657914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).