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

C12H21NO4S — CID 66470309

IUPAC1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCS(=O)(=O)CCN1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C12H21NO4S/c1-18(16,17)7-6-13-10-5-3-2-4-9(10)8-11(13)12(14)15/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyBFEUXLOFIKMSMH-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.75
Rot. Bonds4

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

1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 66470309) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID66470309
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCS(=O)(=O)CCN1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C12H21NO4S/c1-18(16,17)7-6-13-10-5-3-2-4-9(10)8-11(13)12(14)15/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyBFEUXLOFIKMSMH-UHFFFAOYSA-N
XLogP0.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471922
1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 163805410
1-(3-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469501
1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469098
1-(2-ethylsulfonylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469730
(2R,3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11286855
1-(2,3-dichloroprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 79172670
1-[2-(methylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471527
1-[(4-ethylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471311
1-(2-methylidenebutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469313
(2S,3aR,7aR)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125147766
1-[(4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469346

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 66470309) is 1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CS(=O)(=O)CCN1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is BFEUXLOFIKMSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-18(16,17)7-6-13-10-5-3-2-4-9(10)8-11(13)12(14)15/h9-11H,2-8H2,1H3,(H,14,15).
What are the key properties of 1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 66470309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).