[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate

C18H16FNO4S — CID 155667512

IUPAC[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate
SMILESCC(=O)OCc1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(F)ccc12
InChIInChI=1S/C18H16FNO4S/c1-12-3-6-16(7-4-12)25(22,23)20-10-14(11-24-13(2)21)17-8-5-15(19)9-18(17)20/h3-10H,11H2,1-2H3
InChIKeyLWMNXMIKNLHYRV-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.39
Rot. Bonds4

About [6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate

[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate (PubChem CID 155667512) has the molecular formula C18H16FNO4S and a molecular weight of 361.39 g/mol. Its IUPAC name is [6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate.

Molecular Properties

Compound Name[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate
PubChem CID155667512
Molecular FormulaC18H16FNO4S
Molecular Weight361.39 g/mol
Exact Mass361.08
IUPAC Name[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate
SMILESCC(=O)OCc1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(F)ccc12
InChIInChI=1S/C18H16FNO4S/c1-12-3-6-16(7-4-12)25(22,23)20-10-14(11-24-13(2)21)17-8-5-15(19)9-18(17)20/h3-10H,11H2,1-2H3
InChIKeyLWMNXMIKNLHYRV-UHFFFAOYSA-N
XLogP3.39
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate?
The IUPAC name of [6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate (CID 155667512) is [6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate.
What is the SMILES notation for [6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate?
The canonical SMILES for [6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate is CC(=O)OCc1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(F)ccc12.
What is the InChIKey of [6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate?
The InChIKey is LWMNXMIKNLHYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4S/c1-12-3-6-16(7-4-12)25(22,23)20-10-14(11-24-13(2)21)17-8-5-15(19)9-18(17)20/h3-10H,11H2,1-2H3.
What are the key properties of [6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate?
[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate has a molecular weight of 361.39 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate is sourced from PubChem (CID 155667512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).