1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione

C24H21FN6O3 — CID 507889

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESCc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C24H21FN6O3/c1-14-27-22(29-28-14)16-7-8-18(25)19-17(13-26-20(16)19)21(32)24(34)31-11-9-30(10-12-31)23(33)15-5-3-2-4-6-15/h2-8,13,26H,9-12H2,1H3,(H,27,28,29)
InChIKeyBMDHNYLKCAEYAP-UHFFFAOYSA-N
MW460.47 g/mol
LogP2.57
Rot. Bonds4

About 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 507889) has the molecular formula C24H21FN6O3 and a molecular weight of 460.47 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
PubChem CID507889
Molecular FormulaC24H21FN6O3
Molecular Weight460.47 g/mol
Exact Mass460.17
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESCc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C24H21FN6O3/c1-14-27-22(29-28-14)16-7-8-18(25)19-17(13-26-20(16)19)21(32)24(34)31-11-9-30(10-12-31)23(33)15-5-3-2-4-6-15/h2-8,13,26H,9-12H2,1H3,(H,27,28,29)
InChIKeyBMDHNYLKCAEYAP-UHFFFAOYSA-N
XLogP2.57
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1H-1,2,4-triazol-3-yl)-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

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione (CID 507889) is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione is Cc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione?
The InChIKey is BMDHNYLKCAEYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3/c1-14-27-22(29-28-14)16-7-8-18(25)19-17(13-26-20(16)19)21(32)24(34)31-11-9-30(10-12-31)23(33)15-5-3-2-4-6-15/h2-8,13,26H,9-12H2,1H3,(H,27,28,29).
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 460.47 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 507889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).