2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid

C22H14Br2FNO6S — CID 22669370

IUPAC2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Br)c(Oc2ccc3[nH]cc(S(=O)(=O)c4ccc(F)cc4)c3c2)c(Br)c1
InChIInChI=1S/C22H14Br2FNO6S/c23-17-8-14(31-11-21(27)28)9-18(24)22(17)32-13-3-6-19-16(7-13)20(10-26-19)33(29,30)15-4-1-12(25)2-5-15/h1-10,26H,11H2,(H,27,28)
InChIKeySVLVVRFOGMAUFW-UHFFFAOYSA-N
MW599.23 g/mol
LogP5.92
Rot. Bonds7

About 2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid

2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid (PubChem CID 22669370) has the molecular formula C22H14Br2FNO6S and a molecular weight of 599.23 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid
PubChem CID22669370
Molecular FormulaC22H14Br2FNO6S
Molecular Weight599.23 g/mol
Exact Mass596.89
IUPAC Name2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Br)c(Oc2ccc3[nH]cc(S(=O)(=O)c4ccc(F)cc4)c3c2)c(Br)c1
InChIInChI=1S/C22H14Br2FNO6S/c23-17-8-14(31-11-21(27)28)9-18(24)22(17)32-13-3-6-19-16(7-13)20(10-26-19)33(29,30)15-4-1-12(25)2-5-15/h1-10,26H,11H2,(H,27,28)
InChIKeySVLVVRFOGMAUFW-UHFFFAOYSA-N
XLogP5.92
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.23
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid
CID 22669443
2-[3,5-dichloro-4-[[3-(4-chlorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid
CID 22669938
2-[3,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid
CID 22669411
2-[3,5-dimethyl-4-[[3-(4-methylphenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid
CID 22669445
2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3,5-dichlorophenyl]sulfanylacetic acid
CID 22669905
2-[4-(4-aminophenoxy)-3,5-dibromophenoxy]acetic acid
CID 68839222
2-[3,5-dichloro-4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]phenyl]sulfanylacetic acid
CID 22669750
2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenoxy]acetic acid
CID 22669655
2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-dimethylphenoxy]acetic acid
CID 22669507
2-(3-bromo-4-fluorophenoxy)acetic acid
CID 83231542
2-[3-methyl-4-[[3-(2-methylpropyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid
CID 22669490
2-[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid
CID 24867224

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid (CID 22669370) is 2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid is O=C(O)COc1cc(Br)c(Oc2ccc3[nH]cc(S(=O)(=O)c4ccc(F)cc4)c3c2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid?
The InChIKey is SVLVVRFOGMAUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Br2FNO6S/c23-17-8-14(31-11-21(27)28)9-18(24)22(17)32-13-3-6-19-16(7-13)20(10-26-19)33(29,30)15-4-1-12(25)2-5-15/h1-10,26H,11H2,(H,27,28).
What are the key properties of 2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid?
2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid has a molecular weight of 599.23 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid is sourced from PubChem (CID 22669370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).