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

C22H24N6O — CID 110214035

IUPAC4-(1H-indol-3-yl)-1-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one
SMILESO=C(CCCc1c[nH]c2ccccc12)N1CCCC(c2ccnc3ncnn23)C1
InChIInChI=1S/C22H24N6O/c29-21(9-3-5-16-13-24-19-8-2-1-7-18(16)19)27-12-4-6-17(14-27)20-10-11-23-22-25-15-26-28(20)22/h1-2,7-8,10-11,13,15,17,24H,3-6,9,12,14H2
InChIKeyUKZLBSGNLBYSQM-UHFFFAOYSA-N
MW388.48 g/mol
LogP3.33
Rot. Bonds5

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

4-(1H-indol-3-yl)-1-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one (PubChem CID 110214035) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)-1-[3-([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-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one
PubChem CID110214035
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name4-(1H-indol-3-yl)-1-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one
SMILESO=C(CCCc1c[nH]c2ccccc12)N1CCCC(c2ccnc3ncnn23)C1
InChIInChI=1S/C22H24N6O/c29-21(9-3-5-16-13-24-19-8-2-1-7-18(16)19)27-12-4-6-17(14-27)20-10-11-23-22-25-15-26-28(20)22/h1-2,7-8,10-11,13,15,17,24H,3-6,9,12,14H2
InChIKeyUKZLBSGNLBYSQM-UHFFFAOYSA-N
XLogP3.33
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-(1H-indol-3-yl)-1-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 110115033
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
4-(1H-indol-3-yl)-1-(3-methoxypyrrolidin-1-yl)butan-1-one
CID 103536932
1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 97280561
1-[3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 110130603
furan-2-yl-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 110225724
3-(1H-indol-3-yl)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]propan-1-one
CID 95327617
3-(1H-indol-3-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 41037215
4-(1H-indol-3-yl)-1-morpholin-4-ylbutan-1-one
CID 645040
1-[2-(1H-imidazol-2-yl)piperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 47089015

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)-1-[3-([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-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one (CID 110214035) is 4-(1H-indol-3-yl)-1-[3-([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-([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-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one is O=C(CCCc1c[nH]c2ccccc12)N1CCCC(c2ccnc3ncnn23)C1.
What is the InChIKey of 4-(1H-indol-3-yl)-1-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one?
The InChIKey is UKZLBSGNLBYSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c29-21(9-3-5-16-13-24-19-8-2-1-7-18(16)19)27-12-4-6-17(14-27)20-10-11-23-22-25-15-26-28(20)22/h1-2,7-8,10-11,13,15,17,24H,3-6,9,12,14H2.
What are the key properties of 4-(1H-indol-3-yl)-1-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one?
4-(1H-indol-3-yl)-1-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one has a molecular weight of 388.48 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-3-yl)-1-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 110214035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).