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

C22H20FN3O3 — CID 506289

IUPAC1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
SMILESC[C@H]1CN(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/t14-/m0/s1
InChIKeyGJIOAZQCBADHSB-AWEZNQCLSA-N
MW393.42 g/mol
LogP2.86
Rot. Bonds3

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

1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 506289) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
PubChem CID506289
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
SMILESC[C@H]1CN(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/t14-/m0/s1
InChIKeyGJIOAZQCBADHSB-AWEZNQCLSA-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'}

Analyze 1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-fluoro-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-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione (CID 506289) is 1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione is C[C@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12.
What is the InChIKey of 1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is GJIOAZQCBADHSB-AWEZNQCLSA-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/t14-/m0/s1.
What are the key properties of 1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione?
1-[(2S)-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-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 506289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).