1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(methylsulfamoyl)indole-6-carboxylic acid

C20H15FN4O4S — CID 118666221

IUPAC1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(methylsulfamoyl)indole-6-carboxylic acid
SMILESCNS(=O)(=O)c1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)O)ccc12
InChIInChI=1S/C20H15FN4O4S/c1-22-30(28,29)18-11-25(17-8-12(19(26)27)6-7-15(17)18)20-23-9-13(10-24-20)14-4-2-3-5-16(14)21/h2-11,22H,1H3,(H,26,27)
InChIKeyPARDWYTYISDGIT-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.83
Rot. Bonds5

About 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(methylsulfamoyl)indole-6-carboxylic acid

1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(methylsulfamoyl)indole-6-carboxylic acid (PubChem CID 118666221) has the molecular formula C20H15FN4O4S and a molecular weight of 426.43 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(methylsulfamoyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(methylsulfamoyl)indole-6-carboxylic acid
PubChem CID118666221
Molecular FormulaC20H15FN4O4S
Molecular Weight426.43 g/mol
Exact Mass426.08
IUPAC Name1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(methylsulfamoyl)indole-6-carboxylic acid
SMILESCNS(=O)(=O)c1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)O)ccc12
InChIInChI=1S/C20H15FN4O4S/c1-22-30(28,29)18-11-25(17-8-12(19(26)27)6-7-15(17)18)20-23-9-13(10-24-20)14-4-2-3-5-16(14)21/h2-11,22H,1H3,(H,26,27)
InChIKeyPARDWYTYISDGIT-UHFFFAOYSA-N
XLogP2.83
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(methylsulfamoyl)indole-6-carboxylic acid?
The IUPAC name of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(methylsulfamoyl)indole-6-carboxylic acid (CID 118666221) is 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(methylsulfamoyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(methylsulfamoyl)indole-6-carboxylic acid?
The canonical SMILES for 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(methylsulfamoyl)indole-6-carboxylic acid is CNS(=O)(=O)c1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)O)ccc12.
What is the InChIKey of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(methylsulfamoyl)indole-6-carboxylic acid?
The InChIKey is PARDWYTYISDGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O4S/c1-22-30(28,29)18-11-25(17-8-12(19(26)27)6-7-15(17)18)20-23-9-13(10-24-20)14-4-2-3-5-16(14)21/h2-11,22H,1H3,(H,26,27).
What are the key properties of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(methylsulfamoyl)indole-6-carboxylic acid?
1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(methylsulfamoyl)indole-6-carboxylic acid has a molecular weight of 426.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(methylsulfamoyl)indole-6-carboxylic acid is sourced from PubChem (CID 118666221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).