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

C21H18BrN3O3 — CID 506236

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2cccc(Br)c12
InChIInChI=1S/C21H18BrN3O3/c22-16-7-4-8-17-18(16)15(13-23-17)19(26)21(28)25-11-9-24(10-12-25)20(27)14-5-2-1-3-6-14/h1-8,13,23H,9-12H2
InChIKeyCYIVBPAYCCHZOQ-UHFFFAOYSA-N
MW440.30 g/mol
LogP3.10
Rot. Bonds3

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

1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 506236) has the molecular formula C21H18BrN3O3 and a molecular weight of 440.30 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-1H-indol-3-yl)ethane-1,2-dione
PubChem CID506236
Molecular FormulaC21H18BrN3O3
Molecular Weight440.30 g/mol
Exact Mass439.05
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2cccc(Br)c12
InChIInChI=1S/C21H18BrN3O3/c22-16-7-4-8-17-18(16)15(13-23-17)19(26)21(28)25-11-9-24(10-12-25)20(27)14-5-2-1-3-6-14/h1-8,13,23H,9-12H2
InChIKeyCYIVBPAYCCHZOQ-UHFFFAOYSA-N
XLogP3.10
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromo-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-1H-indol-3-yl)ethane-1,2-dione (CID 506236) is 1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-1H-indol-3-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2cccc(Br)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is CYIVBPAYCCHZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O3/c22-16-7-4-8-17-18(16)15(13-23-17)19(26)21(28)25-11-9-24(10-12-25)20(27)14-5-2-1-3-6-14/h1-8,13,23H,9-12H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-1H-indol-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 440.30 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 506236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).