2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid

C23H14F6N2O5S — CID 22669904

IUPAC2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)Cc1cc(C(F)(F)F)c(Oc2ccc3[nH]cc(S(=O)(=O)c4ccncc4)c3c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H14F6N2O5S/c24-22(25,26)16-7-12(9-20(32)33)8-17(23(27,28)29)21(16)36-13-1-2-18-15(10-13)19(11-31-18)37(34,35)14-3-5-30-6-4-14/h1-8,10-11,31H,9H2,(H,32,33)
InChIKeyCHEMHCVVCKBUJY-UHFFFAOYSA-N
MW544.43 g/mol
LogP5.85
Rot. Bonds6

About 2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid

2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid (PubChem CID 22669904) has the molecular formula C23H14F6N2O5S and a molecular weight of 544.43 g/mol. Its IUPAC name is 2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid
PubChem CID22669904
Molecular FormulaC23H14F6N2O5S
Molecular Weight544.43 g/mol
Exact Mass544.05
IUPAC Name2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)Cc1cc(C(F)(F)F)c(Oc2ccc3[nH]cc(S(=O)(=O)c4ccncc4)c3c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H14F6N2O5S/c24-22(25,26)16-7-12(9-20(32)33)8-17(23(27,28)29)21(16)36-13-1-2-18-15(10-13)19(11-31-18)37(34,35)14-3-5-30-6-4-14/h1-8,10-11,31H,9H2,(H,32,33)
InChIKeyCHEMHCVVCKBUJY-UHFFFAOYSA-N
XLogP5.85
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.43
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid (CID 22669904) is 2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid is O=C(O)Cc1cc(C(F)(F)F)c(Oc2ccc3[nH]cc(S(=O)(=O)c4ccncc4)c3c2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid?
The InChIKey is CHEMHCVVCKBUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6N2O5S/c24-22(25,26)16-7-12(9-20(32)33)8-17(23(27,28)29)21(16)36-13-1-2-18-15(10-13)19(11-31-18)37(34,35)14-3-5-30-6-4-14/h1-8,10-11,31H,9H2,(H,32,33).
What are the key properties of 2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid?
2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid has a molecular weight of 544.43 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 22669904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).