2-[3-bromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]acetic acid

C24H16BrClF3NO3 — CID 22669391

IUPAC2-[3-bromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(Oc2ccc3[nH]cc(Cc4ccc(Cl)cc4)c3c2)c(C(F)(F)F)c1
InChIInChI=1S/C24H16BrClF3NO3/c25-20-9-14(10-22(31)32)8-19(24(27,28)29)23(20)33-17-5-6-21-18(11-17)15(12-30-21)7-13-1-3-16(26)4-2-13/h1-6,8-9,11-12,30H,7,10H2,(H,31,32)
InChIKeyROPYULDQXRYQAV-UHFFFAOYSA-N
MW538.75 g/mol
LogP7.61
Rot. Bonds6

About 2-[3-bromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]acetic acid

2-[3-bromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]acetic acid (PubChem CID 22669391) has the molecular formula C24H16BrClF3NO3 and a molecular weight of 538.75 g/mol. Its IUPAC name is 2-[3-bromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]acetic acid
PubChem CID22669391
Molecular FormulaC24H16BrClF3NO3
Molecular Weight538.75 g/mol
Exact Mass537.00
IUPAC Name2-[3-bromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(Oc2ccc3[nH]cc(Cc4ccc(Cl)cc4)c3c2)c(C(F)(F)F)c1
InChIInChI=1S/C24H16BrClF3NO3/c25-20-9-14(10-22(31)32)8-19(24(27,28)29)23(20)33-17-5-6-21-18(11-17)15(12-30-21)7-13-1-3-16(26)4-2-13/h1-6,8-9,11-12,30H,7,10H2,(H,31,32)
InChIKeyROPYULDQXRYQAV-UHFFFAOYSA-N
XLogP7.61
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.75
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid
CID 22669727
2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid
CID 22669811
2-[3,5-dibromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]phenyl]-2,2-difluoroacetic acid
CID 22669889
2-[4-[(3-hexyl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid
CID 22669793
2-[3-(trifluoromethyl)-1H-indol-5-yl]acetic acid
CID 82622241
2,2-difluoro-2-[4-[[3-[(4-fluorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid
CID 22669773
2-[3-methyl-4-[[3-(2-methylpropyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid
CID 22669490
2-[3-bromo-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]acetic acid
CID 22669387
2-[4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid
CID 22669887
5-[2-bromo-6-(trifluoromethyl)phenoxy]-3-(cyclobutylmethyl)-1H-indole
CID 173238321
2-[3-[2-[5-(carboxymethoxy)-1H-indol-3-yl]ethyl]-1H-indol-5-yl]acetic acid
CID 91257622
2-[5-(4-chlorophenyl)-1H-indol-3-yl]acetic acid
CID 22485718

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-bromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]acetic acid (CID 22669391) is 2-[3-bromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-bromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-bromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]acetic acid is O=C(O)Cc1cc(Br)c(Oc2ccc3[nH]cc(Cc4ccc(Cl)cc4)c3c2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[3-bromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is ROPYULDQXRYQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrClF3NO3/c25-20-9-14(10-22(31)32)8-19(24(27,28)29)23(20)33-17-5-6-21-18(11-17)15(12-30-21)7-13-1-3-16(26)4-2-13/h1-6,8-9,11-12,30H,7,10H2,(H,31,32).
What are the key properties of 2-[3-bromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]acetic acid?
2-[3-bromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 538.75 g/mol, XLogP of 7.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 22669391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).