2-methyl-1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole

C12H23NO2S — CID 71988903

IUPAC2-methyl-1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCC1CC2CCCCC2N1CCS(C)(=O)=O
InChIInChI=1S/C12H23NO2S/c1-10-9-11-5-3-4-6-12(11)13(10)7-8-16(2,14)15/h10-12H,3-9H2,1-2H3
InChIKeyWLXQEAIAMZLKKI-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.68
Rot. Bonds3

About 2-methyl-1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole

2-methyl-1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 71988903) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID71988903
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name2-methyl-1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCC1CC2CCCCC2N1CCS(C)(=O)=O
InChIInChI=1S/C12H23NO2S/c1-10-9-11-5-3-4-6-12(11)13(10)7-8-16(2,14)15/h10-12H,3-9H2,1-2H3
InChIKeyWLXQEAIAMZLKKI-UHFFFAOYSA-N
XLogP1.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 2-methyl-1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole (CID 71988903) is 2-methyl-1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 2-methyl-1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 2-methyl-1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole is CC1CC2CCCCC2N1CCS(C)(=O)=O.
What is the InChIKey of 2-methyl-1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is WLXQEAIAMZLKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-10-9-11-5-3-4-6-12(11)13(10)7-8-16(2,14)15/h10-12H,3-9H2,1-2H3.
What are the key properties of 2-methyl-1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
2-methyl-1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 245.39 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 71988903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).