1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid

C15H19NO4S — CID 18004908

IUPAC1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid
SMILESCS(=O)(=O)N1CC2(CCC(C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C15H19NO4S/c1-21(19,20)16-10-15(12-4-2-3-5-13(12)16)8-6-11(7-9-15)14(17)18/h2-5,11H,6-10H2,1H3,(H,17,18)
InChIKeyBZQKGLIMOQAUPM-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.98
Rot. Bonds2

About 1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid

1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 18004908) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid
PubChem CID18004908
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid
SMILESCS(=O)(=O)N1CC2(CCC(C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C15H19NO4S/c1-21(19,20)16-10-15(12-4-2-3-5-13(12)16)8-6-11(7-9-15)14(17)18/h2-5,11H,6-10H2,1H3,(H,17,18)
InChIKeyBZQKGLIMOQAUPM-UHFFFAOYSA-N
XLogP1.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of 1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid (CID 18004908) is 1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for 1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for 1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid is CS(=O)(=O)N1CC2(CCC(C(=O)O)CC2)c2ccccc21.
What is the InChIKey of 1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is BZQKGLIMOQAUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-21(19,20)16-10-15(12-4-2-3-5-13(12)16)8-6-11(7-9-15)14(17)18/h2-5,11H,6-10H2,1H3,(H,17,18).
What are the key properties of 1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid?
1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 18004908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).