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

C25H23NO2 — CID 25052581

IUPAC3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1
InChIInChI=1S/C25H23NO2/c27-25(28)16-13-20-12-15-24-23(17-20)21(14-11-19-7-3-1-4-8-19)18-26(24)22-9-5-2-6-10-22/h1-10,12,15,17-18H,11,13-14,16H2,(H,27,28)
InChIKeyAUAJBMKTFZWPHW-UHFFFAOYSA-N
MW369.46 g/mol
LogP5.43
Rot. Bonds7

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

3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid (PubChem CID 25052581) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is 3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid
PubChem CID25052581
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1
InChIInChI=1S/C25H23NO2/c27-25(28)16-13-20-12-15-24-23(17-20)21(14-11-19-7-3-1-4-8-19)18-26(24)22-9-5-2-6-10-22/h1-10,12,15,17-18H,11,13-14,16H2,(H,27,28)
InChIKeyAUAJBMKTFZWPHW-UHFFFAOYSA-N
XLogP5.43
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The IUPAC name of 3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid (CID 25052581) is 3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid is O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1.
What is the InChIKey of 3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The InChIKey is AUAJBMKTFZWPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2/c27-25(28)16-13-20-12-15-24-23(17-20)21(14-11-19-7-3-1-4-8-19)18-26(24)22-9-5-2-6-10-22/h1-10,12,15,17-18H,11,13-14,16H2,(H,27,28).
What are the key properties of 3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid?
3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid has a molecular weight of 369.46 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid is sourced from PubChem (CID 25052581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).