5-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione

C13H12F4N2O2 — CID 80728641

IUPAC5-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione
SMILESCCCN(CC(F)(F)F)c1cc2c(cc1F)C(=O)C(=O)N2
InChIInChI=1S/C13H12F4N2O2/c1-2-3-19(6-13(15,16)17)10-5-9-7(4-8(10)14)11(20)12(21)18-9/h4-5H,2-3,6H2,1H3,(H,18,20,21)
InChIKeyKNITVOSMTKRWSR-UHFFFAOYSA-N
MW304.24 g/mol
LogP2.74
Rot. Bonds4

About 5-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione

5-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione (PubChem CID 80728641) has the molecular formula C13H12F4N2O2 and a molecular weight of 304.24 g/mol. Its IUPAC name is 5-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione
PubChem CID80728641
Molecular FormulaC13H12F4N2O2
Molecular Weight304.24 g/mol
Exact Mass304.08
IUPAC Name5-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione
SMILESCCCN(CC(F)(F)F)c1cc2c(cc1F)C(=O)C(=O)N2
InChIInChI=1S/C13H12F4N2O2/c1-2-3-19(6-13(15,16)17)10-5-9-7(4-8(10)14)11(20)12(21)18-9/h4-5H,2-3,6H2,1H3,(H,18,20,21)
InChIKeyKNITVOSMTKRWSR-UHFFFAOYSA-N
XLogP2.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]-1H-indole-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 5-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione?
The IUPAC name of 5-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione (CID 80728641) is 5-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione.
What is the SMILES notation for 5-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione?
The canonical SMILES for 5-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione is CCCN(CC(F)(F)F)c1cc2c(cc1F)C(=O)C(=O)N2.
What is the InChIKey of 5-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione?
The InChIKey is KNITVOSMTKRWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2O2/c1-2-3-19(6-13(15,16)17)10-5-9-7(4-8(10)14)11(20)12(21)18-9/h4-5H,2-3,6H2,1H3,(H,18,20,21).
What are the key properties of 5-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione?
5-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione has a molecular weight of 304.24 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione is sourced from PubChem (CID 80728641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).