1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one

C24H29N3O3S — CID 16573308

IUPAC1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCCc3c[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C24H29N3O3S/c1-18-10-11-19(2)23(16-18)31(29,30)27-14-12-26(13-15-27)24(28)9-5-6-20-17-25-22-8-4-3-7-21(20)22/h3-4,7-8,10-11,16-17,25H,5-6,9,12-15H2,1-2H3
InChIKeyFYTWPQLVBTUHJV-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.64
Rot. Bonds6

About 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one

1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one (PubChem CID 16573308) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
PubChem CID16573308
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCCc3c[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C24H29N3O3S/c1-18-10-11-19(2)23(16-18)31(29,30)27-14-12-26(13-15-27)24(28)9-5-6-20-17-25-22-8-4-3-7-21(20)22/h3-4,7-8,10-11,16-17,25H,5-6,9,12-15H2,1-2H3
InChIKeyFYTWPQLVBTUHJV-UHFFFAOYSA-N
XLogP3.64
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The IUPAC name of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one (CID 16573308) is 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The canonical SMILES for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCCc3c[nH]c4ccccc34)CC2)c1.
What is the InChIKey of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The InChIKey is FYTWPQLVBTUHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-18-10-11-19(2)23(16-18)31(29,30)27-14-12-26(13-15-27)24(28)9-5-6-20-17-25-22-8-4-3-7-21(20)22/h3-4,7-8,10-11,16-17,25H,5-6,9,12-15H2,1-2H3.
What are the key properties of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one has a molecular weight of 439.58 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 16573308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).