[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-5-yl] acetate

C23H21N3O5 — CID 506219

IUPAC[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-5-yl] acetate
SMILESCC(=O)Oc1ccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c2c1
InChIInChI=1S/C23H21N3O5/c1-15(27)31-17-7-8-20-18(13-17)19(14-24-20)21(28)23(30)26-11-9-25(10-12-26)22(29)16-5-3-2-4-6-16/h2-8,13-14,24H,9-12H2,1H3
InChIKeyWHVNHWUDLGRECL-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.26
Rot. Bonds4

About [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-5-yl] acetate

[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-5-yl] acetate (PubChem CID 506219) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-5-yl] acetate.

Molecular Properties

Compound Name[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-5-yl] acetate
PubChem CID506219
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-5-yl] acetate
SMILESCC(=O)Oc1ccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c2c1
InChIInChI=1S/C23H21N3O5/c1-15(27)31-17-7-8-20-18(13-17)19(14-24-20)21(28)23(30)26-11-9-25(10-12-26)22(29)16-5-3-2-4-6-16/h2-8,13-14,24H,9-12H2,1H3
InChIKeyWHVNHWUDLGRECL-UHFFFAOYSA-N
XLogP2.26
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-5-yl] acetate?
The IUPAC name of [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-5-yl] acetate (CID 506219) is [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-5-yl] acetate.
What is the SMILES notation for [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-5-yl] acetate?
The canonical SMILES for [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-5-yl] acetate is CC(=O)Oc1ccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c2c1.
What is the InChIKey of [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-5-yl] acetate?
The InChIKey is WHVNHWUDLGRECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-15(27)31-17-7-8-20-18(13-17)19(14-24-20)21(28)23(30)26-11-9-25(10-12-26)22(29)16-5-3-2-4-6-16/h2-8,13-14,24H,9-12H2,1H3.
What are the key properties of [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-5-yl] acetate?
[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-5-yl] acetate has a molecular weight of 419.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-5-yl] acetate is sourced from PubChem (CID 506219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).