3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid

C26H22ClF3N2O6S — CID 58837909

IUPAC3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid
SMILESCC(C)Oc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C26H22ClF3N2O6S/c1-15(2)37-19-6-9-23-21(12-19)16(3-10-24(33)34)14-32(23)39(35,36)20-7-4-18(5-8-20)38-25-22(27)11-17(13-31-25)26(28,29)30/h4-9,11-15H,3,10H2,1-2H3,(H,33,34)
InChIKeyFSPNAXHYEVCLEC-UHFFFAOYSA-N
MW582.98 g/mol
LogP6.54
Rot. Bonds9

About 3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid

3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid (PubChem CID 58837909) has the molecular formula C26H22ClF3N2O6S and a molecular weight of 582.98 g/mol. Its IUPAC name is 3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid
PubChem CID58837909
Molecular FormulaC26H22ClF3N2O6S
Molecular Weight582.98 g/mol
Exact Mass582.08
IUPAC Name3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid
SMILESCC(C)Oc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C26H22ClF3N2O6S/c1-15(2)37-19-6-9-23-21(12-19)16(3-10-24(33)34)14-32(23)39(35,36)20-7-4-18(5-8-20)38-25-22(27)11-17(13-31-25)26(28,29)30/h4-9,11-15H,3,10H2,1-2H3,(H,33,34)
InChIKeyFSPNAXHYEVCLEC-UHFFFAOYSA-N
XLogP6.54
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.98
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid (CID 58837909) is 3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid is CC(C)Oc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid?
The InChIKey is FSPNAXHYEVCLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O6S/c1-15(2)37-19-6-9-23-21(12-19)16(3-10-24(33)34)14-32(23)39(35,36)20-7-4-18(5-8-20)38-25-22(27)11-17(13-31-25)26(28,29)30/h4-9,11-15H,3,10H2,1-2H3,(H,33,34).
What are the key properties of 3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid?
3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid has a molecular weight of 582.98 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid is sourced from PubChem (CID 58837909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).