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

C25H23NO3 — CID 59317871

IUPAC3-[1-(3-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1cccc(O)c1
InChIInChI=1S/C25H23NO3/c27-22-8-4-7-21(16-22)26-17-20(12-9-18-5-2-1-3-6-18)23-15-19(10-13-24(23)26)11-14-25(28)29/h1-8,10,13,15-17,27H,9,11-12,14H2,(H,28,29)
InChIKeyAQHKPEFZJRHGSK-UHFFFAOYSA-N
MW385.46 g/mol
LogP5.14
Rot. Bonds7

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

3-[1-(3-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid (PubChem CID 59317871) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-[1-(3-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
PubChem CID59317871
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name3-[1-(3-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1cccc(O)c1
InChIInChI=1S/C25H23NO3/c27-22-8-4-7-21(16-22)26-17-20(12-9-18-5-2-1-3-6-18)23-15-19(10-13-24(23)26)11-14-25(28)29/h1-8,10,13,15-17,27H,9,11-12,14H2,(H,28,29)
InChIKeyAQHKPEFZJRHGSK-UHFFFAOYSA-N
XLogP5.14
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The IUPAC name of 3-[1-(3-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid (CID 59317871) is 3-[1-(3-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid is O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1cccc(O)c1.
What is the InChIKey of 3-[1-(3-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The InChIKey is AQHKPEFZJRHGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c27-22-8-4-7-21(16-22)26-17-20(12-9-18-5-2-1-3-6-18)23-15-19(10-13-24(23)26)11-14-25(28)29/h1-8,10,13,15-17,27H,9,11-12,14H2,(H,28,29).
What are the key properties of 3-[1-(3-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
3-[1-(3-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid has a molecular weight of 385.46 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid is sourced from PubChem (CID 59317871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).