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

C26H21FN4O3 — CID 507812

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyridin-2-yl-1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ccccn3)ccc(F)c12
InChIInChI=1S/C26H21FN4O3/c27-20-10-9-18(21-8-4-5-11-28-21)23-22(20)19(16-29-23)24(32)26(34)31-14-12-30(13-15-31)25(33)17-6-2-1-3-7-17/h1-11,16,29H,12-15H2
InChIKeyOMEOPPOEGNXXHP-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.54
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyridin-2-yl-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 507812) has the molecular formula C26H21FN4O3 and a molecular weight of 456.48 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyridin-2-yl-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyridin-2-yl-1H-indol-3-yl)ethane-1,2-dione
PubChem CID507812
Molecular FormulaC26H21FN4O3
Molecular Weight456.48 g/mol
Exact Mass456.16
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyridin-2-yl-1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ccccn3)ccc(F)c12
InChIInChI=1S/C26H21FN4O3/c27-20-10-9-18(21-8-4-5-11-28-21)23-22(20)19(16-29-23)24(32)26(34)31-14-12-30(13-15-31)25(33)17-6-2-1-3-7-17/h1-11,16,29H,12-15H2
InChIKeyOMEOPPOEGNXXHP-UHFFFAOYSA-N
XLogP3.54
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.54
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-(4-fluoro-7-pyridin-2-yl-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyridin-2-yl-1H-indol-3-yl)ethane-1,2-dione (CID 507812) is 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyridin-2-yl-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyridin-2-yl-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyridin-2-yl-1H-indol-3-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ccccn3)ccc(F)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyridin-2-yl-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is OMEOPPOEGNXXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O3/c27-20-10-9-18(21-8-4-5-11-28-21)23-22(20)19(16-29-23)24(32)26(34)31-14-12-30(13-15-31)25(33)17-6-2-1-3-7-17/h1-11,16,29H,12-15H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyridin-2-yl-1H-indol-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyridin-2-yl-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 456.48 g/mol, XLogP of 3.54, 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-(4-fluoro-7-pyridin-2-yl-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 507812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).