2-fluoro-2-[4-[[3-[(4-fluorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid

C25H21F2NO3 — CID 22669749

IUPAC2-fluoro-2-[4-[[3-[(4-fluorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid
SMILESCc1cc(C(F)C(=O)O)cc(C)c1Oc1ccc2[nH]cc(Cc3ccc(F)cc3)c2c1
InChIInChI=1S/C25H21F2NO3/c1-14-9-17(23(27)25(29)30)10-15(2)24(14)31-20-7-8-22-21(12-20)18(13-28-22)11-16-3-5-19(26)6-4-16/h3-10,12-13,23,28H,11H2,1-2H3,(H,29,30)
InChIKeyMVINQTSGIONQII-UHFFFAOYSA-N
MW421.44 g/mol
LogP6.40
Rot. Bonds6

About 2-fluoro-2-[4-[[3-[(4-fluorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid

2-fluoro-2-[4-[[3-[(4-fluorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid (PubChem CID 22669749) has the molecular formula C25H21F2NO3 and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-fluoro-2-[4-[[3-[(4-fluorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid.

Molecular Properties

Compound Name2-fluoro-2-[4-[[3-[(4-fluorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid
PubChem CID22669749
Molecular FormulaC25H21F2NO3
Molecular Weight421.44 g/mol
Exact Mass421.15
IUPAC Name2-fluoro-2-[4-[[3-[(4-fluorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid
SMILESCc1cc(C(F)C(=O)O)cc(C)c1Oc1ccc2[nH]cc(Cc3ccc(F)cc3)c2c1
InChIInChI=1S/C25H21F2NO3/c1-14-9-17(23(27)25(29)30)10-15(2)24(14)31-20-7-8-22-21(12-20)18(13-28-22)11-16-3-5-19(26)6-4-16/h3-10,12-13,23,28H,11H2,1-2H3,(H,29,30)
InChIKeyMVINQTSGIONQII-UHFFFAOYSA-N
XLogP6.40
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[4-[[3-[(4-fluorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid?
The IUPAC name of 2-fluoro-2-[4-[[3-[(4-fluorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid (CID 22669749) is 2-fluoro-2-[4-[[3-[(4-fluorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid.
What is the SMILES notation for 2-fluoro-2-[4-[[3-[(4-fluorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid?
The canonical SMILES for 2-fluoro-2-[4-[[3-[(4-fluorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid is Cc1cc(C(F)C(=O)O)cc(C)c1Oc1ccc2[nH]cc(Cc3ccc(F)cc3)c2c1.
What is the InChIKey of 2-fluoro-2-[4-[[3-[(4-fluorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid?
The InChIKey is MVINQTSGIONQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2NO3/c1-14-9-17(23(27)25(29)30)10-15(2)24(14)31-20-7-8-22-21(12-20)18(13-28-22)11-16-3-5-19(26)6-4-16/h3-10,12-13,23,28H,11H2,1-2H3,(H,29,30).
What are the key properties of 2-fluoro-2-[4-[[3-[(4-fluorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid?
2-fluoro-2-[4-[[3-[(4-fluorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid has a molecular weight of 421.44 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[4-[[3-[(4-fluorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid is sourced from PubChem (CID 22669749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).