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

C21H14Cl2N2O5S2 — CID 22669750

IUPAC2-[3,5-dichloro-4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(Cl)c(Oc2ccc3[nH]cc(S(=O)(=O)c4ccncc4)c3c2)c(Cl)c1
InChIInChI=1S/C21H14Cl2N2O5S2/c22-16-8-13(31-11-20(26)27)9-17(23)21(16)30-12-1-2-18-15(7-12)19(10-25-18)32(28,29)14-3-5-24-6-4-14/h1-10,25H,11H2,(H,26,27)
InChIKeySZGMQLZGBIMAJH-UHFFFAOYSA-N
MW509.39 g/mol
LogP5.67
Rot. Bonds7

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

2-[3,5-dichloro-4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]phenyl]sulfanylacetic acid (PubChem CID 22669750) has the molecular formula C21H14Cl2N2O5S2 and a molecular weight of 509.39 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]phenyl]sulfanylacetic acid
PubChem CID22669750
Molecular FormulaC21H14Cl2N2O5S2
Molecular Weight509.39 g/mol
Exact Mass507.97
IUPAC Name2-[3,5-dichloro-4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(Cl)c(Oc2ccc3[nH]cc(S(=O)(=O)c4ccncc4)c3c2)c(Cl)c1
InChIInChI=1S/C21H14Cl2N2O5S2/c22-16-8-13(31-11-20(26)27)9-17(23)21(16)30-12-1-2-18-15(7-12)19(10-25-18)32(28,29)14-3-5-24-6-4-14/h1-10,25H,11H2,(H,26,27)
InChIKeySZGMQLZGBIMAJH-UHFFFAOYSA-N
XLogP5.67
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.39
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]phenyl]sulfanylacetic acid (CID 22669750) is 2-[3,5-dichloro-4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]phenyl]sulfanylacetic acid is O=C(O)CSc1cc(Cl)c(Oc2ccc3[nH]cc(S(=O)(=O)c4ccncc4)c3c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]phenyl]sulfanylacetic acid?
The InChIKey is SZGMQLZGBIMAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O5S2/c22-16-8-13(31-11-20(26)27)9-17(23)21(16)30-12-1-2-18-15(7-12)19(10-25-18)32(28,29)14-3-5-24-6-4-14/h1-10,25H,11H2,(H,26,27).
What are the key properties of 2-[3,5-dichloro-4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]phenyl]sulfanylacetic acid?
2-[3,5-dichloro-4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]phenyl]sulfanylacetic acid has a molecular weight of 509.39 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]phenyl]sulfanylacetic acid is sourced from PubChem (CID 22669750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).