1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione

C21H17BrFN3O3 — CID 506250

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(F)ccc(Br)c12
InChIInChI=1S/C21H17BrFN3O3/c22-15-6-7-16(23)18-17(15)14(12-24-18)19(27)21(29)26-10-8-25(9-11-26)20(28)13-4-2-1-3-5-13/h1-7,12,24H,8-11H2
InChIKeyFHPUNKHJTFLQMK-UHFFFAOYSA-N
MW458.29 g/mol
LogP3.24
Rot. Bonds3

About 1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 506250) has the molecular formula C21H17BrFN3O3 and a molecular weight of 458.29 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
PubChem CID506250
Molecular FormulaC21H17BrFN3O3
Molecular Weight458.29 g/mol
Exact Mass457.04
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(F)ccc(Br)c12
InChIInChI=1S/C21H17BrFN3O3/c22-15-6-7-16(23)18-17(15)14(12-24-18)19(27)21(29)26-10-8-25(9-11-26)20(28)13-4-2-1-3-5-13/h1-7,12,24H,8-11H2
InChIKeyFHPUNKHJTFLQMK-UHFFFAOYSA-N
XLogP3.24
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-fluoro-1H-indole-4-carbonitrile
CID 44573676
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
1-(7-acetyl-4-fluoro-1H-indol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 59069109
1-[4-(benzenecarboximidoyl)piperazin-1-yl]-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 16729478
(E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
CID 58852096
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyridin-3-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507824
[[4-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide
CID 16729445
1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 59693927
methyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate
CID 72503299
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958734
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N'-bis(methylamino)-1H-indole-7-carboximidamide
CID 72506343
N'-[amino(ethyl)amino]-2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]ethanimidamide
CID 142107599

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione (CID 506250) is 1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(F)ccc(Br)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is FHPUNKHJTFLQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN3O3/c22-15-6-7-16(23)18-17(15)14(12-24-18)19(27)21(29)26-10-8-25(9-11-26)20(28)13-4-2-1-3-5-13/h1-7,12,24H,8-11H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 458.29 g/mol, XLogP of 3.24, 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-7-fluoro-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 506250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).