2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid

C24H18F3NO5S — CID 22669697

IUPAC2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(C(F)(F)F)c1Oc1ccc2[nH]cc(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C24H18F3NO5S/c1-14-9-15(11-22(29)30)10-19(24(25,26)27)23(14)33-16-7-8-20-18(12-16)21(13-28-20)34(31,32)17-5-3-2-4-6-17/h2-10,12-13,28H,11H2,1H3,(H,29,30)
InChIKeyMZAJHGMKRNHEEG-UHFFFAOYSA-N
MW489.47 g/mol
LogP5.75
Rot. Bonds6

About 2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid

2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid (PubChem CID 22669697) has the molecular formula C24H18F3NO5S and a molecular weight of 489.47 g/mol. Its IUPAC name is 2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid
PubChem CID22669697
Molecular FormulaC24H18F3NO5S
Molecular Weight489.47 g/mol
Exact Mass489.09
IUPAC Name2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(C(F)(F)F)c1Oc1ccc2[nH]cc(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C24H18F3NO5S/c1-14-9-15(11-22(29)30)10-19(24(25,26)27)23(14)33-16-7-8-20-18(12-16)21(13-28-20)34(31,32)17-5-3-2-4-6-17/h2-10,12-13,28H,11H2,1H3,(H,29,30)
InChIKeyMZAJHGMKRNHEEG-UHFFFAOYSA-N
XLogP5.75
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid (CID 22669697) is 2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid is Cc1cc(CC(=O)O)cc(C(F)(F)F)c1Oc1ccc2[nH]cc(S(=O)(=O)c3ccccc3)c2c1.
What is the InChIKey of 2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is MZAJHGMKRNHEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO5S/c1-14-9-15(11-22(29)30)10-19(24(25,26)27)23(14)33-16-7-8-20-18(12-16)21(13-28-20)34(31,32)17-5-3-2-4-6-17/h2-10,12-13,28H,11H2,1H3,(H,29,30).
What are the key properties of 2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid?
2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 489.47 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 22669697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).