5-[4-(4-ethylphenyl)piperazin-1-yl]sulfonyl-1-methyl-3H-indol-2-one

C21H25N3O3S — CID 113075964

IUPAC5-[4-(4-ethylphenyl)piperazin-1-yl]sulfonyl-1-methyl-3H-indol-2-one
SMILESCCc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4C)CC2)cc1
InChIInChI=1S/C21H25N3O3S/c1-3-16-4-6-18(7-5-16)23-10-12-24(13-11-23)28(26,27)19-8-9-20-17(14-19)15-21(25)22(20)2/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyAKZOTCZYAUFTSS-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.28
Rot. Bonds4

About 5-[4-(4-ethylphenyl)piperazin-1-yl]sulfonyl-1-methyl-3H-indol-2-one

5-[4-(4-ethylphenyl)piperazin-1-yl]sulfonyl-1-methyl-3H-indol-2-one (PubChem CID 113075964) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 5-[4-(4-ethylphenyl)piperazin-1-yl]sulfonyl-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-[4-(4-ethylphenyl)piperazin-1-yl]sulfonyl-1-methyl-3H-indol-2-one
PubChem CID113075964
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name5-[4-(4-ethylphenyl)piperazin-1-yl]sulfonyl-1-methyl-3H-indol-2-one
SMILESCCc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4C)CC2)cc1
InChIInChI=1S/C21H25N3O3S/c1-3-16-4-6-18(7-5-16)23-10-12-24(13-11-23)28(26,27)19-8-9-20-17(14-19)15-21(25)22(20)2/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyAKZOTCZYAUFTSS-UHFFFAOYSA-N
XLogP2.28
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N,N-dimethyl-4-(pyrrolidin-1-yl)benzene-1-sulfonamide
CID 2440433
1-methyl-2-oxo-N-(2-phenylethyl)-2,3-dihydro-1H-indole-5-sulfonamide
CID 1511494
N-(2-methylphenyl)-1-propionylindoline-5-sulfonamide
CID 3652315
N-[(4-fluorophenyl)methyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9266705
5-(3,5-Dimethyl-piperidine-1-sulfonyl)-1,3-dihydro-indol-2-one
CID 16307044
2-(1,2-Dihydro-2-oxo-1-(phenylmethyl)-5-(1-piperidinylsulfonyl)-3H-indol-3-ylidene)propanedinitrile
CID 42618278
2-(1-Benzyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)propanedinitrile
CID 42618281
2-[(1-Benzyl-2-oxo-5-(thiomorpholinosulfonyl)indolin-3-ylidene]malononitrile
CID 42618284
2-[5-(Azetidin-1-ylsulfonyl)-1-benzyl-2-oxoindol-3-ylidene]propanedinitrile
CID 42618288
2-(1-Benzyl-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene)propanedinitrile
CID 42618291
3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 2438347
1-acetyl-N-(4-methylphenyl)-2,3-dihydroindole-5-sulfonamide
CID 2986661

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethylphenyl)piperazin-1-yl]sulfonyl-1-methyl-3H-indol-2-one?
The IUPAC name of 5-[4-(4-ethylphenyl)piperazin-1-yl]sulfonyl-1-methyl-3H-indol-2-one (CID 113075964) is 5-[4-(4-ethylphenyl)piperazin-1-yl]sulfonyl-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-[4-(4-ethylphenyl)piperazin-1-yl]sulfonyl-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-[4-(4-ethylphenyl)piperazin-1-yl]sulfonyl-1-methyl-3H-indol-2-one is CCc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4C)CC2)cc1.
What is the InChIKey of 5-[4-(4-ethylphenyl)piperazin-1-yl]sulfonyl-1-methyl-3H-indol-2-one?
The InChIKey is AKZOTCZYAUFTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-3-16-4-6-18(7-5-16)23-10-12-24(13-11-23)28(26,27)19-8-9-20-17(14-19)15-21(25)22(20)2/h4-9,14H,3,10-13,15H2,1-2H3.
What are the key properties of 5-[4-(4-ethylphenyl)piperazin-1-yl]sulfonyl-1-methyl-3H-indol-2-one?
5-[4-(4-ethylphenyl)piperazin-1-yl]sulfonyl-1-methyl-3H-indol-2-one has a molecular weight of 399.52 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethylphenyl)piperazin-1-yl]sulfonyl-1-methyl-3H-indol-2-one is sourced from PubChem (CID 113075964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).