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

C13H23NO4S — CID 66471922

IUPAC1-(2-ethylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCS(=O)(=O)CCN1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C13H23NO4S/c1-2-19(17,18)8-7-14-11-6-4-3-5-10(11)9-12(14)13(15)16/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeyPZAVNJFWDOCEFN-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.14
Rot. Bonds5

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

1-(2-ethylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 66471922) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID66471922
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name1-(2-ethylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCS(=O)(=O)CCN1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C13H23NO4S/c1-2-19(17,18)8-7-14-11-6-4-3-5-10(11)9-12(14)13(15)16/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeyPZAVNJFWDOCEFN-UHFFFAOYSA-N
XLogP1.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470309
1-(2-ethylsulfonylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469730
1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 163805410
1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469098
1-(3-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469501
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
(2R,3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11286855
1-[2-(methylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471527
1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470950
(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-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471942

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(2-ethylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 66471922) is 1-(2-ethylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCS(=O)(=O)CCN1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is PZAVNJFWDOCEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-2-19(17,18)8-7-14-11-6-4-3-5-10(11)9-12(14)13(15)16/h10-12H,2-9H2,1H3,(H,15,16).
What are the key properties of 1-(2-ethylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(2-ethylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 289.40 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 66471922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).