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

C23H14F6N2O5S2 — CID 22669650

IUPAC2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(C(F)(F)F)c(Oc2ccc3[nH]cc(S(=O)(=O)c4ccncc4)c3c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H14F6N2O5S2/c24-22(25,26)16-8-13(37-11-20(32)33)9-17(23(27,28)29)21(16)36-12-1-2-18-15(7-12)19(10-31-18)38(34,35)14-3-5-30-6-4-14/h1-10,31H,11H2,(H,32,33)
InChIKeyNPEAWSVJGOJPBT-UHFFFAOYSA-N
MW576.50 g/mol
LogP6.40
Rot. Bonds7

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

2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]sulfanylacetic acid (PubChem CID 22669650) has the molecular formula C23H14F6N2O5S2 and a molecular weight of 576.50 g/mol. Its IUPAC name is 2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]sulfanylacetic acid
PubChem CID22669650
Molecular FormulaC23H14F6N2O5S2
Molecular Weight576.50 g/mol
Exact Mass576.02
IUPAC Name2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(C(F)(F)F)c(Oc2ccc3[nH]cc(S(=O)(=O)c4ccncc4)c3c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H14F6N2O5S2/c24-22(25,26)16-8-13(37-11-20(32)33)9-17(23(27,28)29)21(16)36-12-1-2-18-15(7-12)19(10-31-18)38(34,35)14-3-5-30-6-4-14/h1-10,31H,11H2,(H,32,33)
InChIKeyNPEAWSVJGOJPBT-UHFFFAOYSA-N
XLogP6.40
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.50
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]sulfanylacetic acid?
The IUPAC name of 2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]sulfanylacetic acid (CID 22669650) is 2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]sulfanylacetic acid is O=C(O)CSc1cc(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]sulfanylacetic acid?
The InChIKey is NPEAWSVJGOJPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6N2O5S2/c24-22(25,26)16-8-13(37-11-20(32)33)9-17(23(27,28)29)21(16)36-12-1-2-18-15(7-12)19(10-31-18)38(34,35)14-3-5-30-6-4-14/h1-10,31H,11H2,(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]sulfanylacetic acid?
2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]sulfanylacetic acid has a molecular weight of 576.50 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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]sulfanylacetic acid is sourced from PubChem (CID 22669650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).