3-(5-phenyl-1-propylpyrrol-2-yl)propanoic acid

C16H19NO2 — CID 954363

IUPAC3-(5-phenyl-1-propylpyrrol-2-yl)propanoic acid
SMILESCCCn1c(CCC(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C16H19NO2/c1-2-12-17-14(9-11-16(18)19)8-10-15(17)13-6-4-3-5-7-13/h3-8,10H,2,9,11-12H2,1H3,(H,18,19)
InChIKeyHIMYEWHKTGBNCH-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.58
Rot. Bonds6

About 3-(5-phenyl-1-propylpyrrol-2-yl)propanoic acid

3-(5-phenyl-1-propylpyrrol-2-yl)propanoic acid (PubChem CID 954363) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-(5-phenyl-1-propylpyrrol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-phenyl-1-propylpyrrol-2-yl)propanoic acid
PubChem CID954363
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name3-(5-phenyl-1-propylpyrrol-2-yl)propanoic acid
SMILESCCCn1c(CCC(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C16H19NO2/c1-2-12-17-14(9-11-16(18)19)8-10-15(17)13-6-4-3-5-7-13/h3-8,10H,2,9,11-12H2,1H3,(H,18,19)
InChIKeyHIMYEWHKTGBNCH-UHFFFAOYSA-N
XLogP3.58
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-phenyl-1-propylpyrrol-2-yl)propanoic acid?
The IUPAC name of 3-(5-phenyl-1-propylpyrrol-2-yl)propanoic acid (CID 954363) is 3-(5-phenyl-1-propylpyrrol-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-phenyl-1-propylpyrrol-2-yl)propanoic acid?
The canonical SMILES for 3-(5-phenyl-1-propylpyrrol-2-yl)propanoic acid is CCCn1c(CCC(=O)O)ccc1-c1ccccc1.
What is the InChIKey of 3-(5-phenyl-1-propylpyrrol-2-yl)propanoic acid?
The InChIKey is HIMYEWHKTGBNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-2-12-17-14(9-11-16(18)19)8-10-15(17)13-6-4-3-5-7-13/h3-8,10H,2,9,11-12H2,1H3,(H,18,19).
What are the key properties of 3-(5-phenyl-1-propylpyrrol-2-yl)propanoic acid?
3-(5-phenyl-1-propylpyrrol-2-yl)propanoic acid has a molecular weight of 257.33 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenyl-1-propylpyrrol-2-yl)propanoic acid is sourced from PubChem (CID 954363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).