4-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)butyl methanesulfonate

C13H16FNO4S — CID 86615155

IUPAC4-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)butyl methanesulfonate
SMILESCS(=O)(=O)OCCCCC1C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C13H16FNO4S/c1-20(17,18)19-7-3-2-4-10-11-8-9(14)5-6-12(11)15-13(10)16/h5-6,8,10H,2-4,7H2,1H3,(H,15,16)
InChIKeyIDJPRAFVIQWUTR-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.01
Rot. Bonds6

About 4-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)butyl methanesulfonate

4-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)butyl methanesulfonate (PubChem CID 86615155) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)butyl methanesulfonate.

Molecular Properties

Compound Name4-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)butyl methanesulfonate
PubChem CID86615155
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name4-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)butyl methanesulfonate
SMILESCS(=O)(=O)OCCCCC1C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C13H16FNO4S/c1-20(17,18)19-7-3-2-4-10-11-8-9(14)5-6-12(11)15-13(10)16/h5-6,8,10H,2-4,7H2,1H3,(H,15,16)
InChIKeyIDJPRAFVIQWUTR-UHFFFAOYSA-N
XLogP2.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-3-nonyl-1,3-dihydroindol-2-one
CID 106987039
5-fluoro-3-(hydroxymethyl)-1,3-dihydroindol-2-one
CID 131358029
3-(2,4-difluorophenyl)propyl methanesulfonate
CID 58020486
3-(cyclohexylmethyl)-5-fluoro-1,3-dihydroindol-2-one
CID 106986983
3-butyl-5-methoxy-1,3-dihydroindol-2-one
CID 103846259
5-bromo-3-nonyl-1,3-dihydroindol-2-one
CID 106987050
5-(difluoromethoxy)-3-heptyl-1,3-dihydroindol-2-one
CID 106987093
5-fluoro-3-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one;dihydrochloride
CID 67837377
5-fluoro-3-[[4-(methylamino)phenyl]methyl]-1,3-dihydroindol-2-one
CID 143719434
7-fluoro-3-(2-methylsulfonylethyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 79291523
3-(6-fluoro-1H-indol-2-yl)propyl methanesulfonate
CID 22735785
5-fluoro-3-(3-methylbutan-2-yl)-1,3-dihydroindol-2-one
CID 106986781

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)butyl methanesulfonate?
The IUPAC name of 4-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)butyl methanesulfonate (CID 86615155) is 4-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)butyl methanesulfonate.
What is the SMILES notation for 4-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)butyl methanesulfonate?
The canonical SMILES for 4-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)butyl methanesulfonate is CS(=O)(=O)OCCCCC1C(=O)Nc2ccc(F)cc21.
What is the InChIKey of 4-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)butyl methanesulfonate?
The InChIKey is IDJPRAFVIQWUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-20(17,18)19-7-3-2-4-10-11-8-9(14)5-6-12(11)15-13(10)16/h5-6,8,10H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 4-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)butyl methanesulfonate?
4-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)butyl methanesulfonate has a molecular weight of 301.34 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)butyl methanesulfonate is sourced from PubChem (CID 86615155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).