(2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C13H21NO3S — CID 124833787

IUPAC(2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCSCCC(=O)N1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)O
InChIInChI=1S/C13H21NO3S/c1-18-7-6-12(15)14-10-5-3-2-4-9(10)8-11(14)13(16)17/h9-11H,2-8H2,1H3,(H,16,17)/t9-,10+,11-/m0/s1
InChIKeyCZARDBZVVQBLFD-AXFHLTTASA-N
MW271.38 g/mol
LogP1.98
Rot. Bonds4

About (2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 124833787) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is (2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID124833787
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name(2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCSCCC(=O)N1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)O
InChIInChI=1S/C13H21NO3S/c1-18-7-6-12(15)14-10-5-3-2-4-9(10)8-11(14)13(16)17/h9-11H,2-8H2,1H3,(H,16,17)/t9-,10+,11-/m0/s1
InChIKeyCZARDBZVVQBLFD-AXFHLTTASA-N
XLogP1.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-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

(2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13069265
(2S,3aR,7aR)-1-[(2R)-2-methylsulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152799
1-(4-ethoxybutanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 78980275
1-(3,3-dimethylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71165580
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
1-(3-cyclopentylsulfonylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136913
1-[5-(diethylamino)-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169184
1-[4-(dipropylamino)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169264
(2S,3aR,7aR)-1-(3,3,3-trifluoropropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833727
(2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124671670
(2S,3aR,7aS)-1-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152752
(2S,3aS,7aS)-1-oxalo-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124734197

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 124833787) is (2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CSCCC(=O)N1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)O.
What is the InChIKey of (2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is CZARDBZVVQBLFD-AXFHLTTASA-N. The full InChI is InChI=1S/C13H21NO3S/c1-18-7-6-12(15)14-10-5-3-2-4-9(10)8-11(14)13(16)17/h9-11H,2-8H2,1H3,(H,16,17)/t9-,10+,11-/m0/s1.
What are the key properties of (2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 271.38 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 124833787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).