1-methylspiro[2H-indole-3,4'-thiolane]-2'-carboxylic acid

C13H15NO2S — CID 58171329

IUPAC1-methylspiro[2H-indole-3,4'-thiolane]-2'-carboxylic acid
SMILESCN1CC2(CSC(C(=O)O)C2)c2ccccc21
InChIInChI=1S/C13H15NO2S/c1-14-7-13(6-11(12(15)16)17-8-13)9-4-2-3-5-10(9)14/h2-5,11H,6-8H2,1H3,(H,15,16)
InChIKeyNEDCLBSNWKVNIS-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.96
Rot. Bonds1

About 1-methylspiro[2H-indole-3,4'-thiolane]-2'-carboxylic acid

1-methylspiro[2H-indole-3,4'-thiolane]-2'-carboxylic acid (PubChem CID 58171329) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-methylspiro[2H-indole-3,4'-thiolane]-2'-carboxylic acid.

Molecular Properties

Compound Name1-methylspiro[2H-indole-3,4'-thiolane]-2'-carboxylic acid
PubChem CID58171329
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name1-methylspiro[2H-indole-3,4'-thiolane]-2'-carboxylic acid
SMILESCN1CC2(CSC(C(=O)O)C2)c2ccccc21
InChIInChI=1S/C13H15NO2S/c1-14-7-13(6-11(12(15)16)17-8-13)9-4-2-3-5-10(9)14/h2-5,11H,6-8H2,1H3,(H,15,16)
InChIKeyNEDCLBSNWKVNIS-UHFFFAOYSA-N
XLogP1.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylspiro[2H-indole-3,4'-thiolane]-2'-carboxylic acid?
The IUPAC name of 1-methylspiro[2H-indole-3,4'-thiolane]-2'-carboxylic acid (CID 58171329) is 1-methylspiro[2H-indole-3,4'-thiolane]-2'-carboxylic acid.
What is the SMILES notation for 1-methylspiro[2H-indole-3,4'-thiolane]-2'-carboxylic acid?
The canonical SMILES for 1-methylspiro[2H-indole-3,4'-thiolane]-2'-carboxylic acid is CN1CC2(CSC(C(=O)O)C2)c2ccccc21.
What is the InChIKey of 1-methylspiro[2H-indole-3,4'-thiolane]-2'-carboxylic acid?
The InChIKey is NEDCLBSNWKVNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-14-7-13(6-11(12(15)16)17-8-13)9-4-2-3-5-10(9)14/h2-5,11H,6-8H2,1H3,(H,15,16).
What are the key properties of 1-methylspiro[2H-indole-3,4'-thiolane]-2'-carboxylic acid?
1-methylspiro[2H-indole-3,4'-thiolane]-2'-carboxylic acid has a molecular weight of 249.34 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylspiro[2H-indole-3,4'-thiolane]-2'-carboxylic acid is sourced from PubChem (CID 58171329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).