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'}

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Related Compounds

5,6-difluoro-1-(3-pyrrolidin-1-ylpropyl)indole-2,3-dione
CID 80747330
1-[2-(cyclopropylamino)ethyl]-5,6-difluoroindole-2,3-dione
CID 80758317
1-[2-(diethylamino)ethyl]-5,6-difluoroindole-2,3-dione
CID 80759179
4,6-dimethyl-1-[3-(methylamino)propyl]indole-2,3-dione
CID 61388378
5,6-difluoro-1-[2-(2-methylpropoxy)ethyl]indole-2,3-dione
CID 106453675
5-bromo-6-fluoro-1-hexylindole-2,3-dione
CID 61357354
5,6-difluoro-1-[2-(2-hydroxyethoxy)ethyl]indole-2,3-dione
CID 80758387
1-[3-(ethylamino)propyl]-6-fluoroindole-2,3-dione
CID 61387569
5-bromo-6-fluoro-1-(3-methylsulfanylpropyl)indole-2,3-dione
CID 113473738
methyl 4-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)butanoate
CID 61358323
4,6-difluoro-1-[2-(methylamino)ethyl]indole-2,3-dione
CID 61388334
butyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate
CID 80727781

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).