1-(2-phenylethyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-one

C25H28N6O — CID 10836290

IUPAC1-(2-phenylethyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-one
SMILESO=C1CN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CCN1CCc1ccccc1
InChIInChI=1S/C25H28N6O/c32-25-17-29(13-14-30(25)12-10-20-5-2-1-3-6-20)11-4-7-21-16-26-24-9-8-22(15-23(21)24)31-18-27-28-19-31/h1-3,5-6,8-9,15-16,18-19,26H,4,7,10-14,17H2
InChIKeyFVUNSWROPFFXFF-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.07
Rot. Bonds8

About 1-(2-phenylethyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-one

1-(2-phenylethyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-one (PubChem CID 10836290) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-(2-phenylethyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-one.

Molecular Properties

Compound Name1-(2-phenylethyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-one
PubChem CID10836290
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name1-(2-phenylethyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-one
SMILESO=C1CN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CCN1CCc1ccccc1
InChIInChI=1S/C25H28N6O/c32-25-17-29(13-14-30(25)12-10-20-5-2-1-3-6-20)11-4-7-21-16-26-24-9-8-22(15-23(21)24)31-18-27-28-19-31/h1-3,5-6,8-9,15-16,18-19,26H,4,7,10-14,17H2
InChIKeyFVUNSWROPFFXFF-UHFFFAOYSA-N
XLogP3.07
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-one?
The IUPAC name of 1-(2-phenylethyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-one (CID 10836290) is 1-(2-phenylethyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-one.
What is the SMILES notation for 1-(2-phenylethyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-one?
The canonical SMILES for 1-(2-phenylethyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-one is O=C1CN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CCN1CCc1ccccc1.
What is the InChIKey of 1-(2-phenylethyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-one?
The InChIKey is FVUNSWROPFFXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c32-25-17-29(13-14-30(25)12-10-20-5-2-1-3-6-20)11-4-7-21-16-26-24-9-8-22(15-23(21)24)31-18-27-28-19-31/h1-3,5-6,8-9,15-16,18-19,26H,4,7,10-14,17H2.
What are the key properties of 1-(2-phenylethyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-one?
1-(2-phenylethyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-one has a molecular weight of 428.54 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-one is sourced from PubChem (CID 10836290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).