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

C15H27NO4S — CID 104936971

IUPAC1-(3,3-dimethylbutylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)(C)CCS(=O)(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C15H27NO4S/c1-15(2,3)8-9-21(19,20)16-12-7-5-4-6-11(12)10-13(16)14(17)18/h11-13H,4-10H2,1-3H3,(H,17,18)
InChIKeyPKPOENZRBFLYPX-UHFFFAOYSA-N
MW317.45 g/mol
LogP2.47
Rot. Bonds4

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

1-(3,3-dimethylbutylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 104936971) has the molecular formula C15H27NO4S and a molecular weight of 317.45 g/mol. Its IUPAC name is 1-(3,3-dimethylbutylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethylbutylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID104936971
Molecular FormulaC15H27NO4S
Molecular Weight317.45 g/mol
Exact Mass317.17
IUPAC Name1-(3,3-dimethylbutylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)(C)CCS(=O)(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C15H27NO4S/c1-15(2,3)8-9-21(19,20)16-12-7-5-4-6-11(12)10-13(16)14(17)18/h11-13H,4-10H2,1-3H3,(H,17,18)
InChIKeyPKPOENZRBFLYPX-UHFFFAOYSA-N
XLogP2.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(3,3-dimethylbutylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 104936971) is 1-(3,3-dimethylbutylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethylbutylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethylbutylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(C)(C)CCS(=O)(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-(3,3-dimethylbutylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is PKPOENZRBFLYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4S/c1-15(2,3)8-9-21(19,20)16-12-7-5-4-6-11(12)10-13(16)14(17)18/h11-13H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 1-(3,3-dimethylbutylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(3,3-dimethylbutylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 317.45 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 104936971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).