N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfonylethanamine

C13H26N2O2S — CID 79863863

IUPACN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfonylethanamine
SMILESCN(CCS(C)(=O)=O)CC1CC2CCCCC2N1
InChIInChI=1S/C13H26N2O2S/c1-15(7-8-18(2,16)17)10-12-9-11-5-3-4-6-13(11)14-12/h11-14H,3-10H2,1-2H3
InChIKeyGSMLKQPHJYRPHS-UHFFFAOYSA-N
MW274.43 g/mol
LogP0.88
Rot. Bonds5

About N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfonylethanamine

N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfonylethanamine (PubChem CID 79863863) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfonylethanamine.

Molecular Properties

Compound NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfonylethanamine
PubChem CID79863863
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfonylethanamine
SMILESCN(CCS(C)(=O)=O)CC1CC2CCCCC2N1
InChIInChI=1S/C13H26N2O2S/c1-15(7-8-18(2,16)17)10-12-9-11-5-3-4-6-13(11)14-12/h11-14H,3-10H2,1-2H3
InChIKeyGSMLKQPHJYRPHS-UHFFFAOYSA-N
XLogP0.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfonylethanamine?
The IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfonylethanamine (CID 79863863) is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfonylethanamine.
What is the SMILES notation for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfonylethanamine?
The canonical SMILES for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfonylethanamine is CN(CCS(C)(=O)=O)CC1CC2CCCCC2N1.
What is the InChIKey of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfonylethanamine?
The InChIKey is GSMLKQPHJYRPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-15(7-8-18(2,16)17)10-12-9-11-5-3-4-6-13(11)14-12/h11-14H,3-10H2,1-2H3.
What are the key properties of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfonylethanamine?
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfonylethanamine has a molecular weight of 274.43 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfonylethanamine is sourced from PubChem (CID 79863863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).