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

C22H17BrF3N3O4 — CID 506252

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[7-bromo-4-(trifluoromethoxy)-1H-indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(Br)ccc(OC(F)(F)F)c12
InChIInChI=1S/C22H17BrF3N3O4/c23-15-6-7-16(33-22(24,25)26)17-14(12-27-18(15)17)19(30)21(32)29-10-8-28(9-11-29)20(31)13-4-2-1-3-5-13/h1-7,12,27H,8-11H2
InChIKeyAAQNOENKTHJXFV-UHFFFAOYSA-N
MW524.29 g/mol
LogP4.00
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-[7-bromo-4-(trifluoromethoxy)-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 506252) has the molecular formula C22H17BrF3N3O4 and a molecular weight of 524.29 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[7-bromo-4-(trifluoromethoxy)-1H-indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[7-bromo-4-(trifluoromethoxy)-1H-indol-3-yl]ethane-1,2-dione
PubChem CID506252
Molecular FormulaC22H17BrF3N3O4
Molecular Weight524.29 g/mol
Exact Mass523.04
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[7-bromo-4-(trifluoromethoxy)-1H-indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(Br)ccc(OC(F)(F)F)c12
InChIInChI=1S/C22H17BrF3N3O4/c23-15-6-7-16(33-22(24,25)26)17-14(12-27-18(15)17)19(30)21(32)29-10-8-28(9-11-29)20(31)13-4-2-1-3-5-13/h1-7,12,27H,8-11H2
InChIKeyAAQNOENKTHJXFV-UHFFFAOYSA-N
XLogP4.00
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.29
LogP ≤ 54.00
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-[7-bromo-4-(trifluoromethoxy)-1H-indol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-bromo-4-(trifluoromethoxy)-1H-indol-3-yl]ethane-1,2-dione (CID 506252) is 1-(4-benzoylpiperazin-1-yl)-2-[7-bromo-4-(trifluoromethoxy)-1H-indol-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[7-bromo-4-(trifluoromethoxy)-1H-indol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[7-bromo-4-(trifluoromethoxy)-1H-indol-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(Br)ccc(OC(F)(F)F)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[7-bromo-4-(trifluoromethoxy)-1H-indol-3-yl]ethane-1,2-dione?
The InChIKey is AAQNOENKTHJXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF3N3O4/c23-15-6-7-16(33-22(24,25)26)17-14(12-27-18(15)17)19(30)21(32)29-10-8-28(9-11-29)20(31)13-4-2-1-3-5-13/h1-7,12,27H,8-11H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[7-bromo-4-(trifluoromethoxy)-1H-indol-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[7-bromo-4-(trifluoromethoxy)-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 524.29 g/mol, XLogP of 4.00, 4 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-[7-bromo-4-(trifluoromethoxy)-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 506252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).