1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)-3a,4-dihydroindole-2,3-dione

C15H20FN3O2 — CID 141194881

IUPAC1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)-3a,4-dihydroindole-2,3-dione
SMILESCCN1C(=O)C(=O)C2CC(F)=C(N3CCN(C)CC3)C=C21
InChIInChI=1S/C15H20FN3O2/c1-3-19-12-9-13(18-6-4-17(2)5-7-18)11(16)8-10(12)14(20)15(19)21/h9-10H,3-8H2,1-2H3
InChIKeyWESNRCXZEPTLEE-UHFFFAOYSA-N
MW293.34 g/mol
LogP0.75
Rot. Bonds2

About 1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)-3a,4-dihydroindole-2,3-dione

1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)-3a,4-dihydroindole-2,3-dione (PubChem CID 141194881) has the molecular formula C15H20FN3O2 and a molecular weight of 293.34 g/mol. Its IUPAC name is 1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)-3a,4-dihydroindole-2,3-dione.

Molecular Properties

Compound Name1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)-3a,4-dihydroindole-2,3-dione
PubChem CID141194881
Molecular FormulaC15H20FN3O2
Molecular Weight293.34 g/mol
Exact Mass293.15
IUPAC Name1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)-3a,4-dihydroindole-2,3-dione
SMILESCCN1C(=O)C(=O)C2CC(F)=C(N3CCN(C)CC3)C=C21
InChIInChI=1S/C15H20FN3O2/c1-3-19-12-9-13(18-6-4-17(2)5-7-18)11(16)8-10(12)14(20)15(19)21/h9-10H,3-8H2,1-2H3
InChIKeyWESNRCXZEPTLEE-UHFFFAOYSA-N
XLogP0.75
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)-3a,4-dihydroindole-2,3-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-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)-3a,4-dihydroindole-2,3-dione?
The IUPAC name of 1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)-3a,4-dihydroindole-2,3-dione (CID 141194881) is 1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)-3a,4-dihydroindole-2,3-dione.
What is the SMILES notation for 1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)-3a,4-dihydroindole-2,3-dione?
The canonical SMILES for 1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)-3a,4-dihydroindole-2,3-dione is CCN1C(=O)C(=O)C2CC(F)=C(N3CCN(C)CC3)C=C21.
What is the InChIKey of 1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)-3a,4-dihydroindole-2,3-dione?
The InChIKey is WESNRCXZEPTLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2/c1-3-19-12-9-13(18-6-4-17(2)5-7-18)11(16)8-10(12)14(20)15(19)21/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)-3a,4-dihydroindole-2,3-dione?
1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)-3a,4-dihydroindole-2,3-dione has a molecular weight of 293.34 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)-3a,4-dihydroindole-2,3-dione is sourced from PubChem (CID 141194881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).