5,6-difluoro-1-[3-(methylamino)propyl]indole-2,3-dione

C12H12F2N2O2 — CID 80759196

IUPAC5,6-difluoro-1-[3-(methylamino)propyl]indole-2,3-dione
SMILESCNCCCN1C(=O)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C12H12F2N2O2/c1-15-3-2-4-16-10-6-9(14)8(13)5-7(10)11(17)12(16)18/h5-6,15H,2-4H2,1H3
InChIKeySSJVUCPWVRQHDO-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.10
Rot. Bonds4

About 5,6-difluoro-1-[3-(methylamino)propyl]indole-2,3-dione

5,6-difluoro-1-[3-(methylamino)propyl]indole-2,3-dione (PubChem CID 80759196) has the molecular formula C12H12F2N2O2 and a molecular weight of 254.24 g/mol. Its IUPAC name is 5,6-difluoro-1-[3-(methylamino)propyl]indole-2,3-dione.

Molecular Properties

Compound Name5,6-difluoro-1-[3-(methylamino)propyl]indole-2,3-dione
PubChem CID80759196
Molecular FormulaC12H12F2N2O2
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name5,6-difluoro-1-[3-(methylamino)propyl]indole-2,3-dione
SMILESCNCCCN1C(=O)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C12H12F2N2O2/c1-15-3-2-4-16-10-6-9(14)8(13)5-7(10)11(17)12(16)18/h5-6,15H,2-4H2,1H3
InChIKeySSJVUCPWVRQHDO-UHFFFAOYSA-N
XLogP1.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,6-difluoro-1-[3-(methylamino)propyl]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 5,6-difluoro-1-[3-(methylamino)propyl]indole-2,3-dione?
The IUPAC name of 5,6-difluoro-1-[3-(methylamino)propyl]indole-2,3-dione (CID 80759196) is 5,6-difluoro-1-[3-(methylamino)propyl]indole-2,3-dione.
What is the SMILES notation for 5,6-difluoro-1-[3-(methylamino)propyl]indole-2,3-dione?
The canonical SMILES for 5,6-difluoro-1-[3-(methylamino)propyl]indole-2,3-dione is CNCCCN1C(=O)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 5,6-difluoro-1-[3-(methylamino)propyl]indole-2,3-dione?
The InChIKey is SSJVUCPWVRQHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2/c1-15-3-2-4-16-10-6-9(14)8(13)5-7(10)11(17)12(16)18/h5-6,15H,2-4H2,1H3.
What are the key properties of 5,6-difluoro-1-[3-(methylamino)propyl]indole-2,3-dione?
5,6-difluoro-1-[3-(methylamino)propyl]indole-2,3-dione has a molecular weight of 254.24 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-1-[3-(methylamino)propyl]indole-2,3-dione is sourced from PubChem (CID 80759196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).