3-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid

C25H21F2NO3 — CID 59317925

IUPAC3-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1cc(F)c(O)c(F)c1
InChIInChI=1S/C25H21F2NO3/c26-21-13-19(14-22(27)25(21)31)28-15-18(9-6-16-4-2-1-3-5-16)20-12-17(7-10-23(20)28)8-11-24(29)30/h1-5,7,10,12-15,31H,6,8-9,11H2,(H,29,30)
InChIKeyUZKOHWXORCVEQK-UHFFFAOYSA-N
MW421.44 g/mol
LogP5.42
Rot. Bonds7

About 3-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid

3-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid (PubChem CID 59317925) has the molecular formula C25H21F2NO3 and a molecular weight of 421.44 g/mol. Its IUPAC name is 3-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
PubChem CID59317925
Molecular FormulaC25H21F2NO3
Molecular Weight421.44 g/mol
Exact Mass421.15
IUPAC Name3-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1cc(F)c(O)c(F)c1
InChIInChI=1S/C25H21F2NO3/c26-21-13-19(14-22(27)25(21)31)28-15-18(9-6-16-4-2-1-3-5-16)20-12-17(7-10-23(20)28)8-11-24(29)30/h1-5,7,10,12-15,31H,6,8-9,11H2,(H,29,30)
InChIKeyUZKOHWXORCVEQK-UHFFFAOYSA-N
XLogP5.42
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The IUPAC name of 3-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid (CID 59317925) is 3-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid is O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1cc(F)c(O)c(F)c1.
What is the InChIKey of 3-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The InChIKey is UZKOHWXORCVEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2NO3/c26-21-13-19(14-22(27)25(21)31)28-15-18(9-6-16-4-2-1-3-5-16)20-12-17(7-10-23(20)28)8-11-24(29)30/h1-5,7,10,12-15,31H,6,8-9,11H2,(H,29,30).
What are the key properties of 3-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
3-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid has a molecular weight of 421.44 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid is sourced from PubChem (CID 59317925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).