1-benzyl-3-(trifluoromethylsulfamoyl)indole-2-carboxylic acid

C17H13F3N2O4S — CID 23194403

IUPAC1-benzyl-3-(trifluoromethylsulfamoyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(S(=O)(=O)NC(F)(F)F)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C17H13F3N2O4S/c18-17(19,20)21-27(25,26)15-12-8-4-5-9-13(12)22(14(15)16(23)24)10-11-6-2-1-3-7-11/h1-9,21H,10H2,(H,23,24)
InChIKeyNKCOSNKTDKFMDT-UHFFFAOYSA-N
MW398.36 g/mol
LogP3.19
Rot. Bonds5

About 1-benzyl-3-(trifluoromethylsulfamoyl)indole-2-carboxylic acid

1-benzyl-3-(trifluoromethylsulfamoyl)indole-2-carboxylic acid (PubChem CID 23194403) has the molecular formula C17H13F3N2O4S and a molecular weight of 398.36 g/mol. Its IUPAC name is 1-benzyl-3-(trifluoromethylsulfamoyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-(trifluoromethylsulfamoyl)indole-2-carboxylic acid
PubChem CID23194403
Molecular FormulaC17H13F3N2O4S
Molecular Weight398.36 g/mol
Exact Mass398.05
IUPAC Name1-benzyl-3-(trifluoromethylsulfamoyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(S(=O)(=O)NC(F)(F)F)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C17H13F3N2O4S/c18-17(19,20)21-27(25,26)15-12-8-4-5-9-13(12)22(14(15)16(23)24)10-11-6-2-1-3-7-11/h1-9,21H,10H2,(H,23,24)
InChIKeyNKCOSNKTDKFMDT-UHFFFAOYSA-N
XLogP3.19
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(trifluoromethylsulfamoyl)indole-2-carboxylic acid?
The IUPAC name of 1-benzyl-3-(trifluoromethylsulfamoyl)indole-2-carboxylic acid (CID 23194403) is 1-benzyl-3-(trifluoromethylsulfamoyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-(trifluoromethylsulfamoyl)indole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-3-(trifluoromethylsulfamoyl)indole-2-carboxylic acid is O=C(O)c1c(S(=O)(=O)NC(F)(F)F)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(trifluoromethylsulfamoyl)indole-2-carboxylic acid?
The InChIKey is NKCOSNKTDKFMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4S/c18-17(19,20)21-27(25,26)15-12-8-4-5-9-13(12)22(14(15)16(23)24)10-11-6-2-1-3-7-11/h1-9,21H,10H2,(H,23,24).
What are the key properties of 1-benzyl-3-(trifluoromethylsulfamoyl)indole-2-carboxylic acid?
1-benzyl-3-(trifluoromethylsulfamoyl)indole-2-carboxylic acid has a molecular weight of 398.36 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(trifluoromethylsulfamoyl)indole-2-carboxylic acid is sourced from PubChem (CID 23194403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).