4-(5-fluoro-1H-indol-3-yl)butyl methanesulfonate

C13H16FNO3S — CID 11108889

IUPAC4-(5-fluoro-1H-indol-3-yl)butyl methanesulfonate
SMILESCS(=O)(=O)OCCCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C13H16FNO3S/c1-19(16,17)18-7-3-2-4-10-9-15-13-6-5-11(14)8-12(10)13/h5-6,8-9,15H,2-4,7H2,1H3
InChIKeyCGMILPVBKQYMBE-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.61
Rot. Bonds6

About 4-(5-fluoro-1H-indol-3-yl)butyl methanesulfonate

4-(5-fluoro-1H-indol-3-yl)butyl methanesulfonate (PubChem CID 11108889) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-(5-fluoro-1H-indol-3-yl)butyl methanesulfonate.

Molecular Properties

Compound Name4-(5-fluoro-1H-indol-3-yl)butyl methanesulfonate
PubChem CID11108889
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name4-(5-fluoro-1H-indol-3-yl)butyl methanesulfonate
SMILESCS(=O)(=O)OCCCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C13H16FNO3S/c1-19(16,17)18-7-3-2-4-10-9-15-13-6-5-11(14)8-12(10)13/h5-6,8-9,15H,2-4,7H2,1H3
InChIKeyCGMILPVBKQYMBE-UHFFFAOYSA-N
XLogP2.61
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-1H-indol-3-yl)butyl methanesulfonate?
The IUPAC name of 4-(5-fluoro-1H-indol-3-yl)butyl methanesulfonate (CID 11108889) is 4-(5-fluoro-1H-indol-3-yl)butyl methanesulfonate.
What is the SMILES notation for 4-(5-fluoro-1H-indol-3-yl)butyl methanesulfonate?
The canonical SMILES for 4-(5-fluoro-1H-indol-3-yl)butyl methanesulfonate is CS(=O)(=O)OCCCCc1c[nH]c2ccc(F)cc12.
What is the InChIKey of 4-(5-fluoro-1H-indol-3-yl)butyl methanesulfonate?
The InChIKey is CGMILPVBKQYMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-19(16,17)18-7-3-2-4-10-9-15-13-6-5-11(14)8-12(10)13/h5-6,8-9,15H,2-4,7H2,1H3.
What are the key properties of 4-(5-fluoro-1H-indol-3-yl)butyl methanesulfonate?
4-(5-fluoro-1H-indol-3-yl)butyl methanesulfonate has a molecular weight of 285.34 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-1H-indol-3-yl)butyl methanesulfonate is sourced from PubChem (CID 11108889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).