1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione

C22H20FN3O3 — CID 506286

IUPAC1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12
InChIInChI=1S/C22H20FN3O3/c1-14-13-25(21(28)15-6-3-2-4-7-15)10-11-26(14)22(29)20(27)16-12-24-18-9-5-8-17(23)19(16)18/h2-9,12,14,24H,10-11,13H2,1H3
InChIKeyGJIOAZQCBADHSB-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.86
Rot. Bonds3

About 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 506286) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
PubChem CID506286
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12
InChIInChI=1S/C22H20FN3O3/c1-14-13-25(21(28)15-6-3-2-4-7-15)10-11-26(14)22(29)20(27)16-12-24-18-9-5-8-17(23)19(16)18/h2-9,12,14,24H,10-11,13H2,1H3
InChIKeyGJIOAZQCBADHSB-UHFFFAOYSA-N
XLogP2.86
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoyl-2-tert-butylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 45485470
1-(4-benzoyl-3-ethylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 45485474
1-(4-benzoyl-2-hydroxy-3-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 139938604
3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide
CID 72503296
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-indol-3-yl]ethane-1,2-dione
CID 59069138
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 59058926
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 507783
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 22893807
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 5495813
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(methylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione
CID 5495835
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 70934763
1-[(2R)-4-(3-aminobenzoyl)-2-methylpiperazin-1-yl]-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506275

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione (CID 506286) is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione is CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12.
What is the InChIKey of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is GJIOAZQCBADHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-14-13-25(21(28)15-6-3-2-4-7-15)10-11-26(14)22(29)20(27)16-12-24-18-9-5-8-17(23)19(16)18/h2-9,12,14,24H,10-11,13H2,1H3.
What are the key properties of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione?
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 393.42 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 506286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).