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

C26H25NO2 — CID 118711992

IUPAC3-[1-benzyl-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2Cc1ccccc1
InChIInChI=1S/C26H25NO2/c28-26(29)16-13-21-12-15-25-24(17-21)23(14-11-20-7-3-1-4-8-20)19-27(25)18-22-9-5-2-6-10-22/h1-10,12,15,17,19H,11,13-14,16,18H2,(H,28,29)
InChIKeyXZLXWVHJACUSMQ-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.49
Rot. Bonds8

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

3-[1-benzyl-3-(2-phenylethyl)indol-5-yl]propanoic acid (PubChem CID 118711992) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-[1-benzyl-3-(2-phenylethyl)indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-benzyl-3-(2-phenylethyl)indol-5-yl]propanoic acid
PubChem CID118711992
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Name3-[1-benzyl-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2Cc1ccccc1
InChIInChI=1S/C26H25NO2/c28-26(29)16-13-21-12-15-25-24(17-21)23(14-11-20-7-3-1-4-8-20)19-27(25)18-22-9-5-2-6-10-22/h1-10,12,15,17,19H,11,13-14,16,18H2,(H,28,29)
InChIKeyXZLXWVHJACUSMQ-UHFFFAOYSA-N
XLogP5.49
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[1-benzyl-3-(2-phenylethyl)indol-5-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzyl-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The IUPAC name of 3-[1-benzyl-3-(2-phenylethyl)indol-5-yl]propanoic acid (CID 118711992) is 3-[1-benzyl-3-(2-phenylethyl)indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-benzyl-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-benzyl-3-(2-phenylethyl)indol-5-yl]propanoic acid is O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2Cc1ccccc1.
What is the InChIKey of 3-[1-benzyl-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The InChIKey is XZLXWVHJACUSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2/c28-26(29)16-13-21-12-15-25-24(17-21)23(14-11-20-7-3-1-4-8-20)19-27(25)18-22-9-5-2-6-10-22/h1-10,12,15,17,19H,11,13-14,16,18H2,(H,28,29).
What are the key properties of 3-[1-benzyl-3-(2-phenylethyl)indol-5-yl]propanoic acid?
3-[1-benzyl-3-(2-phenylethyl)indol-5-yl]propanoic acid has a molecular weight of 383.49 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzyl-3-(2-phenylethyl)indol-5-yl]propanoic acid is sourced from PubChem (CID 118711992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).