1-(3-cyclopentyloxy-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H31NO5S — CID 122071685

IUPAC1-(3-cyclopentyloxy-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(COC1CCCC1)CS(=O)(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C18H31NO5S/c1-13(11-24-15-7-3-4-8-15)12-25(22,23)19-16-9-5-2-6-14(16)10-17(19)18(20)21/h13-17H,2-12H2,1H3,(H,20,21)
InChIKeyQGMCJDFYUDZNIG-UHFFFAOYSA-N
MW373.52 g/mol
LogP2.63
Rot. Bonds7

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

1-(3-cyclopentyloxy-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 122071685) has the molecular formula C18H31NO5S and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-(3-cyclopentyloxy-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyclopentyloxy-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID122071685
Molecular FormulaC18H31NO5S
Molecular Weight373.52 g/mol
Exact Mass373.19
IUPAC Name1-(3-cyclopentyloxy-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(COC1CCCC1)CS(=O)(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C18H31NO5S/c1-13(11-24-15-7-3-4-8-15)12-25(22,23)19-16-9-5-2-6-14(16)10-17(19)18(20)21/h13-17H,2-12H2,1H3,(H,20,21)
InChIKeyQGMCJDFYUDZNIG-UHFFFAOYSA-N
XLogP2.63
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-cyclopentyloxy-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,3-dimethylbutylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 104936971
(2S,3aR,7aR)-1-[2-(2-methylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129467252
(2R,3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11286855
1-(3-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469501
(2S,3aS,7aR)-1-(2-propan-2-ylsulfonylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152900
3-[(3-cyclopentyloxy-2-methylpropyl)sulfonylamino]propanoic acid
CID 122068314
1-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122071675
1-(3-methoxy-2-methylpropyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122068683
(2S,3aS,7aS)-1-propylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 100840455
1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471558
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyloxy-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(3-cyclopentyloxy-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 122071685) is 1-(3-cyclopentyloxy-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(3-cyclopentyloxy-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(3-cyclopentyloxy-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(COC1CCCC1)CS(=O)(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-(3-cyclopentyloxy-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is QGMCJDFYUDZNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO5S/c1-13(11-24-15-7-3-4-8-15)12-25(22,23)19-16-9-5-2-6-14(16)10-17(19)18(20)21/h13-17H,2-12H2,1H3,(H,20,21).
What are the key properties of 1-(3-cyclopentyloxy-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(3-cyclopentyloxy-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 373.52 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyloxy-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 122071685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).