1-(carboxymethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid

C12H9F3N2O6S — CID 18185291

IUPAC1-(carboxymethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid
SMILESO=C(O)Cn1c(C(=O)O)cc2cc(NS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C12H9F3N2O6S/c13-12(14,15)24(22,23)16-7-1-2-8-6(3-7)4-9(11(20)21)17(8)5-10(18)19/h1-4,16H,5H2,(H,18,19)(H,20,21)
InChIKeyVLFLBRUQMBUMIQ-UHFFFAOYSA-N
MW366.27 g/mol
LogP1.69
Rot. Bonds5

About 1-(carboxymethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid

1-(carboxymethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid (PubChem CID 18185291) has the molecular formula C12H9F3N2O6S and a molecular weight of 366.27 g/mol. Its IUPAC name is 1-(carboxymethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid
PubChem CID18185291
Molecular FormulaC12H9F3N2O6S
Molecular Weight366.27 g/mol
Exact Mass366.01
IUPAC Name1-(carboxymethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid
SMILESO=C(O)Cn1c(C(=O)O)cc2cc(NS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C12H9F3N2O6S/c13-12(14,15)24(22,23)16-7-1-2-8-6(3-7)4-9(11(20)21)17(8)5-10(18)19/h1-4,16H,5H2,(H,18,19)(H,20,21)
InChIKeyVLFLBRUQMBUMIQ-UHFFFAOYSA-N
XLogP1.69
TPSA125.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid (CID 18185291) is 1-(carboxymethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid is O=C(O)Cn1c(C(=O)O)cc2cc(NS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of 1-(carboxymethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
The InChIKey is VLFLBRUQMBUMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O6S/c13-12(14,15)24(22,23)16-7-1-2-8-6(3-7)4-9(11(20)21)17(8)5-10(18)19/h1-4,16H,5H2,(H,18,19)(H,20,21).
What are the key properties of 1-(carboxymethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
1-(carboxymethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid has a molecular weight of 366.27 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid is sourced from PubChem (CID 18185291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).