5,7-difluoro-1-(4-methoxybutyl)indole-2,3-dione

C13H13F2NO3 — CID 113436940

IUPAC5,7-difluoro-1-(4-methoxybutyl)indole-2,3-dione
SMILESCOCCCCN1C(=O)C(=O)c2cc(F)cc(F)c21
InChIInChI=1S/C13H13F2NO3/c1-19-5-3-2-4-16-11-9(12(17)13(16)18)6-8(14)7-10(11)15/h6-7H,2-5H2,1H3
InChIKeyCSTYUNKVTNHEIP-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.92
Rot. Bonds5

About 5,7-difluoro-1-(4-methoxybutyl)indole-2,3-dione

5,7-difluoro-1-(4-methoxybutyl)indole-2,3-dione (PubChem CID 113436940) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is 5,7-difluoro-1-(4-methoxybutyl)indole-2,3-dione.

Molecular Properties

Compound Name5,7-difluoro-1-(4-methoxybutyl)indole-2,3-dione
PubChem CID113436940
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name5,7-difluoro-1-(4-methoxybutyl)indole-2,3-dione
SMILESCOCCCCN1C(=O)C(=O)c2cc(F)cc(F)c21
InChIInChI=1S/C13H13F2NO3/c1-19-5-3-2-4-16-11-9(12(17)13(16)18)6-8(14)7-10(11)15/h6-7H,2-5H2,1H3
InChIKeyCSTYUNKVTNHEIP-UHFFFAOYSA-N
XLogP1.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
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

1-(4-methoxybutyl)-6,7-dimethylindole-2,3-dione
CID 104647971
5,7-difluoro-1-[(4-fluorophenyl)methyl]indole-2,3-dione
CID 61356798
1-(3-bromo-2-methylpropyl)-5,7-difluoroindole-2,3-dione
CID 64996124
5-bromo-6-fluoro-1-[3-(2-methoxyethoxy)propyl]indole-2,3-dione
CID 103410239
5,7-difluoro-1-(2-imidazol-1-ylethyl)indole-2,3-dione
CID 61356486
5,7-difluoro-1-[(2-methyltetrazol-5-yl)methyl]indole-2,3-dione
CID 107043757
5,7-difluoro-1-(2-pyridin-2-ylethyl)indole-2,3-dione
CID 61356316
3-(5,7-difluoro-2,3-dioxoindol-1-yl)-2,2-dimethylpropanehydrazide
CID 79629837
7-bromo-1-(2-butoxyethyl)-5-fluoroindole-2,3-dione
CID 61483091
1-(4-chlorobut-2-enyl)-5,7-difluoroindole-2,3-dione
CID 77051100
1-(cyclopentylmethyl)-5,7-difluoroindole-2,3-dione
CID 61356320
1-[2-(bromomethyl)-2-ethylbutyl]-5,7-difluoroindole-2,3-dione
CID 64998675

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-1-(4-methoxybutyl)indole-2,3-dione?
The IUPAC name of 5,7-difluoro-1-(4-methoxybutyl)indole-2,3-dione (CID 113436940) is 5,7-difluoro-1-(4-methoxybutyl)indole-2,3-dione.
What is the SMILES notation for 5,7-difluoro-1-(4-methoxybutyl)indole-2,3-dione?
The canonical SMILES for 5,7-difluoro-1-(4-methoxybutyl)indole-2,3-dione is COCCCCN1C(=O)C(=O)c2cc(F)cc(F)c21.
What is the InChIKey of 5,7-difluoro-1-(4-methoxybutyl)indole-2,3-dione?
The InChIKey is CSTYUNKVTNHEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-19-5-3-2-4-16-11-9(12(17)13(16)18)6-8(14)7-10(11)15/h6-7H,2-5H2,1H3.
What are the key properties of 5,7-difluoro-1-(4-methoxybutyl)indole-2,3-dione?
5,7-difluoro-1-(4-methoxybutyl)indole-2,3-dione has a molecular weight of 269.25 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-1-(4-methoxybutyl)indole-2,3-dione is sourced from PubChem (CID 113436940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).