5,7-difluoro-6-(4-methylpiperazin-1-yl)-1H-indole-2,3-dione

C13H13F2N3O2 — CID 19390691

IUPAC5,7-difluoro-6-(4-methylpiperazin-1-yl)-1H-indole-2,3-dione
SMILESCN1CCN(c2c(F)cc3c(c2F)NC(=O)C3=O)CC1
InChIInChI=1S/C13H13F2N3O2/c1-17-2-4-18(5-3-17)11-8(14)6-7-10(9(11)15)16-13(20)12(7)19/h6H,2-5H2,1H3,(H,16,19,20)
InChIKeyLWZICSIRTZFFPZ-UHFFFAOYSA-N
MW281.26 g/mol
LogP0.85
Rot. Bonds1

About 5,7-difluoro-6-(4-methylpiperazin-1-yl)-1H-indole-2,3-dione

5,7-difluoro-6-(4-methylpiperazin-1-yl)-1H-indole-2,3-dione (PubChem CID 19390691) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is 5,7-difluoro-6-(4-methylpiperazin-1-yl)-1H-indole-2,3-dione.

Molecular Properties

Compound Name5,7-difluoro-6-(4-methylpiperazin-1-yl)-1H-indole-2,3-dione
PubChem CID19390691
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name5,7-difluoro-6-(4-methylpiperazin-1-yl)-1H-indole-2,3-dione
SMILESCN1CCN(c2c(F)cc3c(c2F)NC(=O)C3=O)CC1
InChIInChI=1S/C13H13F2N3O2/c1-17-2-4-18(5-3-17)11-8(14)6-7-10(9(11)15)16-13(20)12(7)19/h6H,2-5H2,1H3,(H,16,19,20)
InChIKeyLWZICSIRTZFFPZ-UHFFFAOYSA-N
XLogP0.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.85
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 5,7-difluoro-6-(4-methylpiperazin-1-yl)-1H-indole-2,3-dione?
The IUPAC name of 5,7-difluoro-6-(4-methylpiperazin-1-yl)-1H-indole-2,3-dione (CID 19390691) is 5,7-difluoro-6-(4-methylpiperazin-1-yl)-1H-indole-2,3-dione.
What is the SMILES notation for 5,7-difluoro-6-(4-methylpiperazin-1-yl)-1H-indole-2,3-dione?
The canonical SMILES for 5,7-difluoro-6-(4-methylpiperazin-1-yl)-1H-indole-2,3-dione is CN1CCN(c2c(F)cc3c(c2F)NC(=O)C3=O)CC1.
What is the InChIKey of 5,7-difluoro-6-(4-methylpiperazin-1-yl)-1H-indole-2,3-dione?
The InChIKey is LWZICSIRTZFFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c1-17-2-4-18(5-3-17)11-8(14)6-7-10(9(11)15)16-13(20)12(7)19/h6H,2-5H2,1H3,(H,16,19,20).
What are the key properties of 5,7-difluoro-6-(4-methylpiperazin-1-yl)-1H-indole-2,3-dione?
5,7-difluoro-6-(4-methylpiperazin-1-yl)-1H-indole-2,3-dione has a molecular weight of 281.26 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-6-(4-methylpiperazin-1-yl)-1H-indole-2,3-dione is sourced from PubChem (CID 19390691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).