3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid

C25H22FNO3 — CID 10126771

IUPAC3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCCc2ccccc2F)c(-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C25H22FNO3/c26-22-4-2-1-3-18(22)12-14-30-24-9-5-17(6-10-25(28)29)15-21(24)19-7-8-23-20(16-19)11-13-27-23/h1-5,7-9,11,13,15-16,27H,6,10,12,14H2,(H,28,29)
InChIKeyIURUMMZCYMMBPQ-UHFFFAOYSA-N
MW403.45 g/mol
LogP5.61
Rot. Bonds8

About 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid

3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid (PubChem CID 10126771) has the molecular formula C25H22FNO3 and a molecular weight of 403.45 g/mol. Its IUPAC name is 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid
PubChem CID10126771
Molecular FormulaC25H22FNO3
Molecular Weight403.45 g/mol
Exact Mass403.16
IUPAC Name3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCCc2ccccc2F)c(-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C25H22FNO3/c26-22-4-2-1-3-18(22)12-14-30-24-9-5-17(6-10-25(28)29)15-21(24)19-7-8-23-20(16-19)11-13-27-23/h1-5,7-9,11,13,15-16,27H,6,10,12,14H2,(H,28,29)
InChIKeyIURUMMZCYMMBPQ-UHFFFAOYSA-N
XLogP5.61
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid (CID 10126771) is 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid is O=C(O)CCc1ccc(OCCc2ccccc2F)c(-c2ccc3[nH]ccc3c2)c1.
What is the InChIKey of 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid?
The InChIKey is IURUMMZCYMMBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO3/c26-22-4-2-1-3-18(22)12-14-30-24-9-5-17(6-10-25(28)29)15-21(24)19-7-8-23-20(16-19)11-13-27-23/h1-5,7-9,11,13,15-16,27H,6,10,12,14H2,(H,28,29).
What are the key properties of 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid?
3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid has a molecular weight of 403.45 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 10126771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).