2-[5-fluoro-3-[[2-[(4-fluorophenyl)-methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid

C25H22F2N2O4S — CID 42644620

IUPAC2-[5-fluoro-3-[[2-[(4-fluorophenyl)-methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N(C)c2ccc(F)cc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C25H22F2N2O4S/c1-16-21(22-14-19(27)9-12-23(22)29(16)15-25(30)31)13-17-5-3-4-6-24(17)34(32,33)28(2)20-10-7-18(26)8-11-20/h3-12,14H,13,15H2,1-2H3,(H,30,31)
InChIKeyQLFSBSDOVUDUMR-UHFFFAOYSA-N
MW484.52 g/mol
LogP4.73
Rot. Bonds7

About 2-[5-fluoro-3-[[2-[(4-fluorophenyl)-methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid

2-[5-fluoro-3-[[2-[(4-fluorophenyl)-methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid (PubChem CID 42644620) has the molecular formula C25H22F2N2O4S and a molecular weight of 484.52 g/mol. Its IUPAC name is 2-[5-fluoro-3-[[2-[(4-fluorophenyl)-methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-3-[[2-[(4-fluorophenyl)-methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid
PubChem CID42644620
Molecular FormulaC25H22F2N2O4S
Molecular Weight484.52 g/mol
Exact Mass484.13
IUPAC Name2-[5-fluoro-3-[[2-[(4-fluorophenyl)-methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N(C)c2ccc(F)cc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C25H22F2N2O4S/c1-16-21(22-14-19(27)9-12-23(22)29(16)15-25(30)31)13-17-5-3-4-6-24(17)34(32,33)28(2)20-10-7-18(26)8-11-20/h3-12,14H,13,15H2,1-2H3,(H,30,31)
InChIKeyQLFSBSDOVUDUMR-UHFFFAOYSA-N
XLogP4.73
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.73
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-3-[[2-[(4-fluorophenyl)-methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-3-[[2-[(4-fluorophenyl)-methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid (CID 42644620) is 2-[5-fluoro-3-[[2-[(4-fluorophenyl)-methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-3-[[2-[(4-fluorophenyl)-methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-3-[[2-[(4-fluorophenyl)-methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid is Cc1c(Cc2ccccc2S(=O)(=O)N(C)c2ccc(F)cc2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-3-[[2-[(4-fluorophenyl)-methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid?
The InChIKey is QLFSBSDOVUDUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O4S/c1-16-21(22-14-19(27)9-12-23(22)29(16)15-25(30)31)13-17-5-3-4-6-24(17)34(32,33)28(2)20-10-7-18(26)8-11-20/h3-12,14H,13,15H2,1-2H3,(H,30,31).
What are the key properties of 2-[5-fluoro-3-[[2-[(4-fluorophenyl)-methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid?
2-[5-fluoro-3-[[2-[(4-fluorophenyl)-methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid has a molecular weight of 484.52 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-[[2-[(4-fluorophenyl)-methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 42644620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).