1-[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone

C16H24N3O3S+ — CID 3647350

IUPAC1-[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1
InChIInChI=1S/C16H23N3O3S/c1-3-17-8-10-18(11-9-17)23(21,22)15-4-5-16-14(12-15)6-7-19(16)13(2)20/h4-5,12H,3,6-11H2,1-2H3/p+1
InChIKeyOWVOMWURQOFFMC-UHFFFAOYSA-O
MW338.45 g/mol
LogP-0.50
Rot. Bonds3

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

1-[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 3647350) has the molecular formula C16H24N3O3S+ and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID3647350
Molecular FormulaC16H24N3O3S+
Molecular Weight338.45 g/mol
Exact Mass338.15
IUPAC Name1-[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1
InChIInChI=1S/C16H23N3O3S/c1-3-17-8-10-18(11-9-17)23(21,22)15-4-5-16-14(12-15)6-7-19(16)13(2)20/h4-5,12H,3,6-11H2,1-2H3/p+1
InChIKeyOWVOMWURQOFFMC-UHFFFAOYSA-O
XLogP-0.50
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]propan-2-one
CID 110665636
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CID 3238875
2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N,N-diethylacetamide
CID 53124750
1-[5-(4-benzylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 7436981
1-[6-(4-propylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 46361608
1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 113073014
1-[5-(2-hydroxyethylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 117036710
1-[5-(3-methylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 119981862
2-ethyl-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)butan-1-one
CID 19258917
1-[5-(2-ethylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 110429038
1-acetyl-N-hydroxy-2,3-dihydroindole-5-sulfonamide
CID 82088952
(1-acetyl-2,3-dihydroindol-5-yl)sulfonylformamide
CID 117038028

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone (CID 3647350) is 1-[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone is CC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1.
What is the InChIKey of 1-[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is OWVOMWURQOFFMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23N3O3S/c1-3-17-8-10-18(11-9-17)23(21,22)15-4-5-16-14(12-15)6-7-19(16)13(2)20/h4-5,12H,3,6-11H2,1-2H3/p+1.
What are the key properties of 1-[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone?
1-[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 338.45 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 3647350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).