2-[3,5-dibromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]phenyl]-2,2-difluoroacetic acid

C23H14Br2ClF2NO3 — CID 22669889

IUPAC2-[3,5-dibromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]phenyl]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1cc(Br)c(Oc2ccc3[nH]cc(Cc4ccc(Cl)cc4)c3c2)c(Br)c1
InChIInChI=1S/C23H14Br2ClF2NO3/c24-18-8-14(23(27,28)22(30)31)9-19(25)21(18)32-16-5-6-20-17(10-16)13(11-29-20)7-12-1-3-15(26)4-2-12/h1-6,8-11,29H,7H2,(H,30,31)
InChIKeyMXCJFILORDWCQX-UHFFFAOYSA-N
MW585.63 g/mol
LogP7.91
Rot. Bonds6

About 2-[3,5-dibromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]phenyl]-2,2-difluoroacetic acid

2-[3,5-dibromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]phenyl]-2,2-difluoroacetic acid (PubChem CID 22669889) has the molecular formula C23H14Br2ClF2NO3 and a molecular weight of 585.63 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]phenyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]phenyl]-2,2-difluoroacetic acid
PubChem CID22669889
Molecular FormulaC23H14Br2ClF2NO3
Molecular Weight585.63 g/mol
Exact Mass582.90
IUPAC Name2-[3,5-dibromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]phenyl]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1cc(Br)c(Oc2ccc3[nH]cc(Cc4ccc(Cl)cc4)c3c2)c(Br)c1
InChIInChI=1S/C23H14Br2ClF2NO3/c24-18-8-14(23(27,28)22(30)31)9-19(25)21(18)32-16-5-6-20-17(10-16)13(11-29-20)7-12-1-3-15(26)4-2-12/h1-6,8-11,29H,7H2,(H,30,31)
InChIKeyMXCJFILORDWCQX-UHFFFAOYSA-N
XLogP7.91
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-difluoro-2-[4-[[3-[(4-fluorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid
CID 22669773
2-[3-bromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]acetic acid
CID 22669391
2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid
CID 22669811
2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid
CID 22669727
2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid
CID 22669370
2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid
CID 22669443
2-[5-(4-chlorophenyl)-1H-indol-3-yl]acetic acid
CID 22485718
2-[3,5-dichloro-4-[[3-(4-chlorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid
CID 22669938
2-(5-chloro-1H-indol-3-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 113209503
N-[1-(5-chloro-1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 69068794
2-[4-[(3-hexyl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid
CID 22669793
2-[4-[(3-butyl-1H-indol-5-yl)oxy]-3-chloro-5-methylphenoxy]acetic acid
CID 22669547

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]phenyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]phenyl]-2,2-difluoroacetic acid (CID 22669889) is 2-[3,5-dibromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]phenyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]phenyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]phenyl]-2,2-difluoroacetic acid is O=C(O)C(F)(F)c1cc(Br)c(Oc2ccc3[nH]cc(Cc4ccc(Cl)cc4)c3c2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]phenyl]-2,2-difluoroacetic acid?
The InChIKey is MXCJFILORDWCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Br2ClF2NO3/c24-18-8-14(23(27,28)22(30)31)9-19(25)21(18)32-16-5-6-20-17(10-16)13(11-29-20)7-12-1-3-15(26)4-2-12/h1-6,8-11,29H,7H2,(H,30,31).
What are the key properties of 2-[3,5-dibromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]phenyl]-2,2-difluoroacetic acid?
2-[3,5-dibromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]phenyl]-2,2-difluoroacetic acid has a molecular weight of 585.63 g/mol, XLogP of 7.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]phenyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 22669889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).