3-[1-(4-fluorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid

C25H22FNO2 — CID 59317915

IUPAC3-[1-(4-fluorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(F)cc1
InChIInChI=1S/C25H22FNO2/c26-21-10-12-22(13-11-21)27-17-20(9-6-18-4-2-1-3-5-18)23-16-19(7-14-24(23)27)8-15-25(28)29/h1-5,7,10-14,16-17H,6,8-9,15H2,(H,28,29)
InChIKeyOFJSECVXURTWIF-UHFFFAOYSA-N
MW387.45 g/mol
LogP5.57
Rot. Bonds7

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

3-[1-(4-fluorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid (PubChem CID 59317915) has the molecular formula C25H22FNO2 and a molecular weight of 387.45 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
PubChem CID59317915
Molecular FormulaC25H22FNO2
Molecular Weight387.45 g/mol
Exact Mass387.16
IUPAC Name3-[1-(4-fluorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(F)cc1
InChIInChI=1S/C25H22FNO2/c26-21-10-12-22(13-11-21)27-17-20(9-6-18-4-2-1-3-5-18)23-16-19(7-14-24(23)27)8-15-25(28)29/h1-5,7,10-14,16-17H,6,8-9,15H2,(H,28,29)
InChIKeyOFJSECVXURTWIF-UHFFFAOYSA-N
XLogP5.57
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.45
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The IUPAC name of 3-[1-(4-fluorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid (CID 59317915) is 3-[1-(4-fluorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-fluorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid is O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(F)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The InChIKey is OFJSECVXURTWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO2/c26-21-10-12-22(13-11-21)27-17-20(9-6-18-4-2-1-3-5-18)23-16-19(7-14-24(23)27)8-15-25(28)29/h1-5,7,10-14,16-17H,6,8-9,15H2,(H,28,29).
What are the key properties of 3-[1-(4-fluorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
3-[1-(4-fluorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid has a molecular weight of 387.45 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid is sourced from PubChem (CID 59317915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).