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

C27H22FN3O3 — CID 507809

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-phenyl-1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ccccc3)ccc(F)c12
InChIInChI=1S/C27H22FN3O3/c28-22-12-11-20(18-7-3-1-4-8-18)24-23(22)21(17-29-24)25(32)27(34)31-15-13-30(14-16-31)26(33)19-9-5-2-6-10-19/h1-12,17,29H,13-16H2
InChIKeyKRGIRMCULSGOGZ-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.14
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-phenyl-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 507809) has the molecular formula C27H22FN3O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-phenyl-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-phenyl-1H-indol-3-yl)ethane-1,2-dione
PubChem CID507809
Molecular FormulaC27H22FN3O3
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-phenyl-1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ccccc3)ccc(F)c12
InChIInChI=1S/C27H22FN3O3/c28-22-12-11-20(18-7-3-1-4-8-18)24-23(22)21(17-29-24)25(32)27(34)31-15-13-30(14-16-31)26(33)19-9-5-2-6-10-19/h1-12,17,29H,13-16H2
InChIKeyKRGIRMCULSGOGZ-UHFFFAOYSA-N
XLogP4.14
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.14
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-fluoro-7-phenyl-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-phenyl-1H-indol-3-yl)ethane-1,2-dione (CID 507809) is 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-phenyl-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-phenyl-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-phenyl-1H-indol-3-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ccccc3)ccc(F)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-phenyl-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is KRGIRMCULSGOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3/c28-22-12-11-20(18-7-3-1-4-8-18)24-23(22)21(17-29-24)25(32)27(34)31-15-13-30(14-16-31)26(33)19-9-5-2-6-10-19/h1-12,17,29H,13-16H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-phenyl-1H-indol-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-phenyl-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 455.49 g/mol, XLogP of 4.14, 4 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-fluoro-7-phenyl-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 507809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).