2-[5-fluoro-2-methyl-3-[[2-[methyl(phenyl)sulfamoyl]phenyl]methyl]indol-1-yl]acetic acid

C25H23FN2O4S — CID 58201225

IUPAC2-[5-fluoro-2-methyl-3-[[2-[methyl(phenyl)sulfamoyl]phenyl]methyl]indol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N(C)c2ccccc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C25H23FN2O4S/c1-17-21(22-15-19(26)12-13-23(22)28(17)16-25(29)30)14-18-8-6-7-11-24(18)33(31,32)27(2)20-9-4-3-5-10-20/h3-13,15H,14,16H2,1-2H3,(H,29,30)
InChIKeyQWRMCLZVZBTQPD-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.59
Rot. Bonds7

About 2-[5-fluoro-2-methyl-3-[[2-[methyl(phenyl)sulfamoyl]phenyl]methyl]indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[[2-[methyl(phenyl)sulfamoyl]phenyl]methyl]indol-1-yl]acetic acid (PubChem CID 58201225) has the molecular formula C25H23FN2O4S and a molecular weight of 466.53 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[[2-[methyl(phenyl)sulfamoyl]phenyl]methyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[[2-[methyl(phenyl)sulfamoyl]phenyl]methyl]indol-1-yl]acetic acid
PubChem CID58201225
Molecular FormulaC25H23FN2O4S
Molecular Weight466.53 g/mol
Exact Mass466.14
IUPAC Name2-[5-fluoro-2-methyl-3-[[2-[methyl(phenyl)sulfamoyl]phenyl]methyl]indol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N(C)c2ccccc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C25H23FN2O4S/c1-17-21(22-15-19(26)12-13-23(22)28(17)16-25(29)30)14-18-8-6-7-11-24(18)33(31,32)27(2)20-9-4-3-5-10-20/h3-13,15H,14,16H2,1-2H3,(H,29,30)
InChIKeyQWRMCLZVZBTQPD-UHFFFAOYSA-N
XLogP4.59
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-3-[[2-[methyl(phenyl)sulfamoyl]phenyl]methyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[[2-[methyl(phenyl)sulfamoyl]phenyl]methyl]indol-1-yl]acetic acid (CID 58201225) is 2-[5-fluoro-2-methyl-3-[[2-[methyl(phenyl)sulfamoyl]phenyl]methyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[[2-[methyl(phenyl)sulfamoyl]phenyl]methyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[[2-[methyl(phenyl)sulfamoyl]phenyl]methyl]indol-1-yl]acetic acid is Cc1c(Cc2ccccc2S(=O)(=O)N(C)c2ccccc2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[[2-[methyl(phenyl)sulfamoyl]phenyl]methyl]indol-1-yl]acetic acid?
The InChIKey is QWRMCLZVZBTQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4S/c1-17-21(22-15-19(26)12-13-23(22)28(17)16-25(29)30)14-18-8-6-7-11-24(18)33(31,32)27(2)20-9-4-3-5-10-20/h3-13,15H,14,16H2,1-2H3,(H,29,30).
What are the key properties of 2-[5-fluoro-2-methyl-3-[[2-[methyl(phenyl)sulfamoyl]phenyl]methyl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[[2-[methyl(phenyl)sulfamoyl]phenyl]methyl]indol-1-yl]acetic acid has a molecular weight of 466.53 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[[2-[methyl(phenyl)sulfamoyl]phenyl]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 58201225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).