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

C24H20FNO4S — CID 23725171

IUPAC2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C24H20FNO4S/c1-16-20(21-14-18(25)11-12-22(21)26(16)15-24(27)28)13-17-7-5-6-10-23(17)31(29,30)19-8-3-2-4-9-19/h2-12,14H,13,15H2,1H3,(H,27,28)
InChIKeyGHYFLKZMAHTBNE-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.60
Rot. Bonds6

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

2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 23725171) has the molecular formula C24H20FNO4S and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID23725171
Molecular FormulaC24H20FNO4S
Molecular Weight437.49 g/mol
Exact Mass437.11
IUPAC Name2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C24H20FNO4S/c1-16-20(21-14-18(25)11-12-22(21)26(16)15-24(27)28)13-17-7-5-6-10-23(17)31(29,30)19-8-3-2-4-9-19/h2-12,14H,13,15H2,1H3,(H,27,28)
InChIKeyGHYFLKZMAHTBNE-UHFFFAOYSA-N
XLogP4.60
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.60
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-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 23725171) is 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is GHYFLKZMAHTBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO4S/c1-16-20(21-14-18(25)11-12-22(21)26(16)15-24(27)28)13-17-7-5-6-10-23(17)31(29,30)19-8-3-2-4-9-19/h2-12,14H,13,15H2,1H3,(H,27,28).
What are the key properties of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 437.49 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 23725171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).