1-[1-[2-oxo-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethyl]indol-3-yl]butan-1-one

C20H24N6O2 — CID 119067475

IUPAC1-[1-[2-oxo-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethyl]indol-3-yl]butan-1-one
SMILESCCCC(=O)c1cn(CC(=O)N2CCN(c3ncn[nH]3)CC2)c2ccccc12
InChIInChI=1S/C20H24N6O2/c1-2-5-18(27)16-12-26(17-7-4-3-6-15(16)17)13-19(28)24-8-10-25(11-9-24)20-21-14-22-23-20/h3-4,6-7,12,14H,2,5,8-11,13H2,1H3,(H,21,22,23)
InChIKeySXXUMHROSPHPCY-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.09
Rot. Bonds6

About 1-[1-[2-oxo-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethyl]indol-3-yl]butan-1-one

1-[1-[2-oxo-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethyl]indol-3-yl]butan-1-one (PubChem CID 119067475) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[1-[2-oxo-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethyl]indol-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-[2-oxo-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethyl]indol-3-yl]butan-1-one
PubChem CID119067475
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name1-[1-[2-oxo-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethyl]indol-3-yl]butan-1-one
SMILESCCCC(=O)c1cn(CC(=O)N2CCN(c3ncn[nH]3)CC2)c2ccccc12
InChIInChI=1S/C20H24N6O2/c1-2-5-18(27)16-12-26(17-7-4-3-6-15(16)17)13-19(28)24-8-10-25(11-9-24)20-21-14-22-23-20/h3-4,6-7,12,14H,2,5,8-11,13H2,1H3,(H,21,22,23)
InChIKeySXXUMHROSPHPCY-UHFFFAOYSA-N
XLogP2.09
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-oxo-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethyl]indol-3-yl]butan-1-one?
The IUPAC name of 1-[1-[2-oxo-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethyl]indol-3-yl]butan-1-one (CID 119067475) is 1-[1-[2-oxo-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethyl]indol-3-yl]butan-1-one.
What is the SMILES notation for 1-[1-[2-oxo-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethyl]indol-3-yl]butan-1-one?
The canonical SMILES for 1-[1-[2-oxo-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethyl]indol-3-yl]butan-1-one is CCCC(=O)c1cn(CC(=O)N2CCN(c3ncn[nH]3)CC2)c2ccccc12.
What is the InChIKey of 1-[1-[2-oxo-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethyl]indol-3-yl]butan-1-one?
The InChIKey is SXXUMHROSPHPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-2-5-18(27)16-12-26(17-7-4-3-6-15(16)17)13-19(28)24-8-10-25(11-9-24)20-21-14-22-23-20/h3-4,6-7,12,14H,2,5,8-11,13H2,1H3,(H,21,22,23).
What are the key properties of 1-[1-[2-oxo-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethyl]indol-3-yl]butan-1-one?
1-[1-[2-oxo-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethyl]indol-3-yl]butan-1-one has a molecular weight of 380.45 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-oxo-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethyl]indol-3-yl]butan-1-one is sourced from PubChem (CID 119067475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).