1-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C15H25N3O5S — CID 122071675

IUPAC1-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOCCN(CCC#N)S(=O)(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C15H25N3O5S/c1-23-10-9-17(8-4-7-16)24(21,22)18-13-6-3-2-5-12(13)11-14(18)15(19)20/h12-14H,2-6,8-11H2,1H3,(H,19,20)
InChIKeyUVPLZXRONJZESO-UHFFFAOYSA-N
MW359.45 g/mol
LogP0.81
Rot. Bonds8

About 1-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 122071675) has the molecular formula C15H25N3O5S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID122071675
Molecular FormulaC15H25N3O5S
Molecular Weight359.45 g/mol
Exact Mass359.15
IUPAC Name1-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOCCN(CCC#N)S(=O)(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C15H25N3O5S/c1-23-10-9-17(8-4-7-16)24(21,22)18-13-6-3-2-5-12(13)11-14(18)15(19)20/h12-14H,2-6,8-11H2,1H3,(H,19,20)
InChIKeyUVPLZXRONJZESO-UHFFFAOYSA-N
XLogP0.81
TPSA110.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 122071675) is 1-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is COCCN(CCC#N)S(=O)(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is UVPLZXRONJZESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O5S/c1-23-10-9-17(8-4-7-16)24(21,22)18-13-6-3-2-5-12(13)11-14(18)15(19)20/h12-14H,2-6,8-11H2,1H3,(H,19,20).
What are the key properties of 1-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 359.45 g/mol, XLogP of 0.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 122071675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).