3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoic acid

C18H17NO3 — CID 141173335

IUPAC3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoic acid
SMILESCOc1ccc2[nH]ccc2c1C(CC(=O)O)c1ccccc1
InChIInChI=1S/C18H17NO3/c1-22-16-8-7-15-13(9-10-19-15)18(16)14(11-17(20)21)12-5-3-2-4-6-12/h2-10,14,19H,11H2,1H3,(H,20,21)
InChIKeyJZIVOQPUWOCCMF-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.78
Rot. Bonds5

About 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoic acid

3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoic acid (PubChem CID 141173335) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoic acid
PubChem CID141173335
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoic acid
SMILESCOc1ccc2[nH]ccc2c1C(CC(=O)O)c1ccccc1
InChIInChI=1S/C18H17NO3/c1-22-16-8-7-15-13(9-10-19-15)18(16)14(11-17(20)21)12-5-3-2-4-6-12/h2-10,14,19H,11H2,1H3,(H,20,21)
InChIKeyJZIVOQPUWOCCMF-UHFFFAOYSA-N
XLogP3.78
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoic acid?
The IUPAC name of 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoic acid (CID 141173335) is 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoic acid?
The canonical SMILES for 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoic acid is COc1ccc2[nH]ccc2c1C(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoic acid?
The InChIKey is JZIVOQPUWOCCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-22-16-8-7-15-13(9-10-19-15)18(16)14(11-17(20)21)12-5-3-2-4-6-12/h2-10,14,19H,11H2,1H3,(H,20,21).
What are the key properties of 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoic acid?
3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoic acid has a molecular weight of 295.34 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 141173335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).