2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)propanoic acid

C11H19NO4S — CID 82747844

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1CCC2CCCCC21
InChIInChI=1S/C11H19NO4S/c1-8(11(13)14)17(15,16)12-7-6-9-4-2-3-5-10(9)12/h8-10H,2-7H2,1H3,(H,13,14)
InChIKeyLRRIDPDNSYIWRI-UHFFFAOYSA-N
MW261.34 g/mol
LogP1.05
Rot. Bonds3

About 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)propanoic acid

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)propanoic acid (PubChem CID 82747844) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)propanoic acid
PubChem CID82747844
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1CCC2CCCCC21
InChIInChI=1S/C11H19NO4S/c1-8(11(13)14)17(15,16)12-7-6-9-4-2-3-5-10(9)12/h8-10H,2-7H2,1H3,(H,13,14)
InChIKeyLRRIDPDNSYIWRI-UHFFFAOYSA-N
XLogP1.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)propanoic 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

2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]propanethioamide
CID 102726418
(4aR,8aR)-1-propan-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102728877
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-propan-2-ylpropan-1-amine
CID 82752301
2-(2-methylpyrrolidin-1-yl)sulfonylpropanoic acid
CID 61458091
1-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
CID 130741756
2-(2,4-dimethylpiperidin-1-yl)sulfonylpropanoic acid
CID 62330667
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
CID 107215353
2-(2-ethylazepan-1-yl)sulfonylpropanoic acid
CID 104689170
2-(azocan-1-ylsulfonyl)propanoic acid
CID 61454612
2-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)propanoic acid
CID 131219470
(3aR,7aS)-1-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 86276451
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114897399

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)propanoic acid?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)propanoic acid (CID 82747844) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)propanoic acid.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)propanoic acid?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)propanoic acid is CC(C(=O)O)S(=O)(=O)N1CCC2CCCCC21.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)propanoic acid?
The InChIKey is LRRIDPDNSYIWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-8(11(13)14)17(15,16)12-7-6-9-4-2-3-5-10(9)12/h8-10H,2-7H2,1H3,(H,13,14).
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)propanoic acid?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)propanoic acid has a molecular weight of 261.34 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)propanoic acid is sourced from PubChem (CID 82747844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).