1-(5-fluoro-1-methylsulfonylindol-3-yl)propan-1-one

C12H12FNO3S — CID 134345481

IUPAC1-(5-fluoro-1-methylsulfonylindol-3-yl)propan-1-one
SMILESCCC(=O)c1cn(S(C)(=O)=O)c2ccc(F)cc12
InChIInChI=1S/C12H12FNO3S/c1-3-12(15)10-7-14(18(2,16)17)11-5-4-8(13)6-9(10)11/h4-7H,3H2,1-2H3
InChIKeyDKJUCTUSFHBCQX-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.18
Rot. Bonds3

About 1-(5-fluoro-1-methylsulfonylindol-3-yl)propan-1-one

1-(5-fluoro-1-methylsulfonylindol-3-yl)propan-1-one (PubChem CID 134345481) has the molecular formula C12H12FNO3S and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-(5-fluoro-1-methylsulfonylindol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-fluoro-1-methylsulfonylindol-3-yl)propan-1-one
PubChem CID134345481
Molecular FormulaC12H12FNO3S
Molecular Weight269.30 g/mol
Exact Mass269.05
IUPAC Name1-(5-fluoro-1-methylsulfonylindol-3-yl)propan-1-one
SMILESCCC(=O)c1cn(S(C)(=O)=O)c2ccc(F)cc12
InChIInChI=1S/C12H12FNO3S/c1-3-12(15)10-7-14(18(2,16)17)11-5-4-8(13)6-9(10)11/h4-7H,3H2,1-2H3
InChIKeyDKJUCTUSFHBCQX-UHFFFAOYSA-N
XLogP2.18
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1-methylsulfonylindol-3-yl)propan-1-one?
The IUPAC name of 1-(5-fluoro-1-methylsulfonylindol-3-yl)propan-1-one (CID 134345481) is 1-(5-fluoro-1-methylsulfonylindol-3-yl)propan-1-one.
What is the SMILES notation for 1-(5-fluoro-1-methylsulfonylindol-3-yl)propan-1-one?
The canonical SMILES for 1-(5-fluoro-1-methylsulfonylindol-3-yl)propan-1-one is CCC(=O)c1cn(S(C)(=O)=O)c2ccc(F)cc12.
What is the InChIKey of 1-(5-fluoro-1-methylsulfonylindol-3-yl)propan-1-one?
The InChIKey is DKJUCTUSFHBCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3S/c1-3-12(15)10-7-14(18(2,16)17)11-5-4-8(13)6-9(10)11/h4-7H,3H2,1-2H3.
What are the key properties of 1-(5-fluoro-1-methylsulfonylindol-3-yl)propan-1-one?
1-(5-fluoro-1-methylsulfonylindol-3-yl)propan-1-one has a molecular weight of 269.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1-methylsulfonylindol-3-yl)propan-1-one is sourced from PubChem (CID 134345481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).