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

C11H9F3N2O4S — CID 18185336

IUPAC1-methyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C11H9F3N2O4S/c1-16-8-3-2-7(15-21(19,20)11(12,13)14)4-6(8)5-9(16)10(17)18/h2-5,15H,1H3,(H,17,18)
InChIKeyNMRSFJKGDZUQBL-UHFFFAOYSA-N
MW322.26 g/mol
LogP2.14
Rot. Bonds3

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

1-methyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid (PubChem CID 18185336) has the molecular formula C11H9F3N2O4S and a molecular weight of 322.26 g/mol. Its IUPAC name is 1-methyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid
PubChem CID18185336
Molecular FormulaC11H9F3N2O4S
Molecular Weight322.26 g/mol
Exact Mass322.02
IUPAC Name1-methyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C11H9F3N2O4S/c1-16-8-3-2-7(15-21(19,20)11(12,13)14)4-6(8)5-9(16)10(17)18/h2-5,15H,1H3,(H,17,18)
InChIKeyNMRSFJKGDZUQBL-UHFFFAOYSA-N
XLogP2.14
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
The IUPAC name of 1-methyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid (CID 18185336) is 1-methyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
The canonical SMILES for 1-methyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(NS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of 1-methyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
The InChIKey is NMRSFJKGDZUQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O4S/c1-16-8-3-2-7(15-21(19,20)11(12,13)14)4-6(8)5-9(16)10(17)18/h2-5,15H,1H3,(H,17,18).
What are the key properties of 1-methyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
1-methyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid has a molecular weight of 322.26 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid is sourced from PubChem (CID 18185336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).