4-(1H-indol-3-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one

C23H26N6O3S — CID 46950422

IUPAC4-(1H-indol-3-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one
SMILESCS(=O)(=O)c1cnc2ncnn2c1C1CCCN(C(=O)CCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C23H26N6O3S/c1-33(31,32)20-13-25-23-26-15-27-29(23)22(20)17-7-5-11-28(14-17)21(30)10-4-6-16-12-24-19-9-3-2-8-18(16)19/h2-3,8-9,12-13,15,17,24H,4-7,10-11,14H2,1H3
InChIKeyFOQUIENZKRJUEU-UHFFFAOYSA-N
MW466.57 g/mol
LogP2.74
Rot. Bonds6

About 4-(1H-indol-3-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one

4-(1H-indol-3-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one (PubChem CID 46950422) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1H-indol-3-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one
PubChem CID46950422
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name4-(1H-indol-3-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one
SMILESCS(=O)(=O)c1cnc2ncnn2c1C1CCCN(C(=O)CCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C23H26N6O3S/c1-33(31,32)20-13-25-23-26-15-27-29(23)22(20)17-7-5-11-28(14-17)21(30)10-4-6-16-12-24-19-9-3-2-8-18(16)19/h2-3,8-9,12-13,15,17,24H,4-7,10-11,14H2,1H3
InChIKeyFOQUIENZKRJUEU-UHFFFAOYSA-N
XLogP2.74
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1H-indol-3-yl)-1-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one
CID 110214035
3-(furan-2-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]propan-1-one
CID 16670424
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 94075010
[(3R)-3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(5-propylfuran-2-yl)methanone
CID 95797648
4-(1H-indol-3-yl)-1-(3-methoxypyrrolidin-1-yl)butan-1-one
CID 103536932
N-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55663280
3-(1H-indol-3-yl)-1-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 110115033
3-(1H-indol-3-yl)-1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one
CID 95280536
(1R,5S)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133120396
1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 97280561
3-(1H-indol-3-yl)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]propan-1-one
CID 95327617

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(1H-indol-3-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one (CID 46950422) is 4-(1H-indol-3-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1H-indol-3-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(1H-indol-3-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one is CS(=O)(=O)c1cnc2ncnn2c1C1CCCN(C(=O)CCCc2c[nH]c3ccccc23)C1.
What is the InChIKey of 4-(1H-indol-3-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one?
The InChIKey is FOQUIENZKRJUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-33(31,32)20-13-25-23-26-15-27-29(23)22(20)17-7-5-11-28(14-17)21(30)10-4-6-16-12-24-19-9-3-2-8-18(16)19/h2-3,8-9,12-13,15,17,24H,4-7,10-11,14H2,1H3.
What are the key properties of 4-(1H-indol-3-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one?
4-(1H-indol-3-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one has a molecular weight of 466.57 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-3-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 46950422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).