1-(4-bromophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid

C15H9BrFNO4S — CID 59596754

IUPAC1-(4-bromophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid
SMILESO=C(O)c1cn(S(=O)(=O)c2ccc(Br)cc2)c2ccc(F)cc12
InChIInChI=1S/C15H9BrFNO4S/c16-9-1-4-11(5-2-9)23(21,22)18-8-13(15(19)20)12-7-10(17)3-6-14(12)18/h1-8H,(H,19,20)
InChIKeyNDXKGDDPLSNOSB-UHFFFAOYSA-N
MW398.21 g/mol
LogP3.48
Rot. Bonds3

About 1-(4-bromophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid

1-(4-bromophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid (PubChem CID 59596754) has the molecular formula C15H9BrFNO4S and a molecular weight of 398.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid
PubChem CID59596754
Molecular FormulaC15H9BrFNO4S
Molecular Weight398.21 g/mol
Exact Mass396.94
IUPAC Name1-(4-bromophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid
SMILESO=C(O)c1cn(S(=O)(=O)c2ccc(Br)cc2)c2ccc(F)cc12
InChIInChI=1S/C15H9BrFNO4S/c16-9-1-4-11(5-2-9)23(21,22)18-8-13(15(19)20)12-7-10(17)3-6-14(12)18/h1-8H,(H,19,20)
InChIKeyNDXKGDDPLSNOSB-UHFFFAOYSA-N
XLogP3.48
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-bromophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid (CID 59596754) is 1-(4-bromophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid is O=C(O)c1cn(S(=O)(=O)c2ccc(Br)cc2)c2ccc(F)cc12.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid?
The InChIKey is NDXKGDDPLSNOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFNO4S/c16-9-1-4-11(5-2-9)23(21,22)18-8-13(15(19)20)12-7-10(17)3-6-14(12)18/h1-8H,(H,19,20).
What are the key properties of 1-(4-bromophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid?
1-(4-bromophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid has a molecular weight of 398.21 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid is sourced from PubChem (CID 59596754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).