1-[5-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]indol-1-yl]ethanone

C21H20N6O2 — CID 162665313

IUPAC1-[5-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]indol-1-yl]ethanone
SMILESCC(=O)n1ccc2cc(C(=O)N3CCCC(c4ccnc5ncnn45)C3)ccc21
InChIInChI=1S/C21H20N6O2/c1-14(28)26-10-7-15-11-16(4-5-18(15)26)20(29)25-9-2-3-17(12-25)19-6-8-22-21-23-13-24-27(19)21/h4-8,10-11,13,17H,2-3,9,12H2,1H3
InChIKeyACILVPXHSUHXNS-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.76
Rot. Bonds2

About 1-[5-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]indol-1-yl]ethanone

1-[5-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]indol-1-yl]ethanone (PubChem CID 162665313) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 1-[5-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]indol-1-yl]ethanone
PubChem CID162665313
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name1-[5-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]indol-1-yl]ethanone
SMILESCC(=O)n1ccc2cc(C(=O)N3CCCC(c4ccnc5ncnn45)C3)ccc21
InChIInChI=1S/C21H20N6O2/c1-14(28)26-10-7-15-11-16(4-5-18(15)26)20(29)25-9-2-3-17(12-25)19-6-8-22-21-23-13-24-27(19)21/h4-8,10-11,13,17H,2-3,9,12H2,1H3
InChIKeyACILVPXHSUHXNS-UHFFFAOYSA-N
XLogP2.76
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]indol-1-yl]ethanone?
The IUPAC name of 1-[5-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]indol-1-yl]ethanone (CID 162665313) is 1-[5-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[5-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]indol-1-yl]ethanone?
The canonical SMILES for 1-[5-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]indol-1-yl]ethanone is CC(=O)n1ccc2cc(C(=O)N3CCCC(c4ccnc5ncnn45)C3)ccc21.
What is the InChIKey of 1-[5-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]indol-1-yl]ethanone?
The InChIKey is ACILVPXHSUHXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-14(28)26-10-7-15-11-16(4-5-18(15)26)20(29)25-9-2-3-17(12-25)19-6-8-22-21-23-13-24-27(19)21/h4-8,10-11,13,17H,2-3,9,12H2,1H3.
What are the key properties of 1-[5-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]indol-1-yl]ethanone?
1-[5-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]indol-1-yl]ethanone has a molecular weight of 388.43 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]indol-1-yl]ethanone is sourced from PubChem (CID 162665313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).