4-fluoro-3-(methylsulfonylmethyl)-1-propan-2-ylindole

C13H16FNO2S — CID 117171819

IUPAC4-fluoro-3-(methylsulfonylmethyl)-1-propan-2-ylindole
SMILESCC(C)n1cc(CS(C)(=O)=O)c2c(F)cccc21
InChIInChI=1S/C13H16FNO2S/c1-9(2)15-7-10(8-18(3,16)17)13-11(14)5-4-6-12(13)15/h4-7,9H,8H2,1-3H3
InChIKeyAKNBDJTXAIBDET-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.91
Rot. Bonds3

About 4-fluoro-3-(methylsulfonylmethyl)-1-propan-2-ylindole

4-fluoro-3-(methylsulfonylmethyl)-1-propan-2-ylindole (PubChem CID 117171819) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-fluoro-3-(methylsulfonylmethyl)-1-propan-2-ylindole.

Molecular Properties

Compound Name4-fluoro-3-(methylsulfonylmethyl)-1-propan-2-ylindole
PubChem CID117171819
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Name4-fluoro-3-(methylsulfonylmethyl)-1-propan-2-ylindole
SMILESCC(C)n1cc(CS(C)(=O)=O)c2c(F)cccc21
InChIInChI=1S/C13H16FNO2S/c1-9(2)15-7-10(8-18(3,16)17)13-11(14)5-4-6-12(13)15/h4-7,9H,8H2,1-3H3
InChIKeyAKNBDJTXAIBDET-UHFFFAOYSA-N
XLogP2.91
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(methylsulfonylmethyl)-1-propan-2-ylindole?
The IUPAC name of 4-fluoro-3-(methylsulfonylmethyl)-1-propan-2-ylindole (CID 117171819) is 4-fluoro-3-(methylsulfonylmethyl)-1-propan-2-ylindole.
What is the SMILES notation for 4-fluoro-3-(methylsulfonylmethyl)-1-propan-2-ylindole?
The canonical SMILES for 4-fluoro-3-(methylsulfonylmethyl)-1-propan-2-ylindole is CC(C)n1cc(CS(C)(=O)=O)c2c(F)cccc21.
What is the InChIKey of 4-fluoro-3-(methylsulfonylmethyl)-1-propan-2-ylindole?
The InChIKey is AKNBDJTXAIBDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c1-9(2)15-7-10(8-18(3,16)17)13-11(14)5-4-6-12(13)15/h4-7,9H,8H2,1-3H3.
What are the key properties of 4-fluoro-3-(methylsulfonylmethyl)-1-propan-2-ylindole?
4-fluoro-3-(methylsulfonylmethyl)-1-propan-2-ylindole has a molecular weight of 269.34 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(methylsulfonylmethyl)-1-propan-2-ylindole is sourced from PubChem (CID 117171819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).