1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-1H-indol-3-yl)ethane-1,2-dione

C23H23N3O4 — CID 506248

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-1H-indol-3-yl)ethane-1,2-dione
SMILESCCOc1cccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C23H23N3O4/c1-2-30-19-10-6-9-18-20(19)17(15-24-18)21(27)23(29)26-13-11-25(12-14-26)22(28)16-7-4-3-5-8-16/h3-10,15,24H,2,11-14H2,1H3
InChIKeyUVQHGZDUSVOXFT-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.73
Rot. Bonds5

About 1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-1H-indol-3-yl)ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 506248) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-1H-indol-3-yl)ethane-1,2-dione
PubChem CID506248
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-1H-indol-3-yl)ethane-1,2-dione
SMILESCCOc1cccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C23H23N3O4/c1-2-30-19-10-6-9-18-20(19)17(15-24-18)21(27)23(29)26-13-11-25(12-14-26)22(28)16-7-4-3-5-8-16/h3-10,15,24H,2,11-14H2,1H3
InChIKeyUVQHGZDUSVOXFT-UHFFFAOYSA-N
XLogP2.73
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-1H-indol-3-yl)ethane-1,2-dione (CID 506248) is 1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-1H-indol-3-yl)ethane-1,2-dione is CCOc1cccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is UVQHGZDUSVOXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-2-30-19-10-6-9-18-20(19)17(15-24-18)21(27)23(29)26-13-11-25(12-14-26)22(28)16-7-4-3-5-8-16/h3-10,15,24H,2,11-14H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-1H-indol-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 405.45 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 506248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).