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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Related Compounds

Acetic acid, (p-(1-pyrrolyl)phenyl)-
CID 30923
2-(4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl)acetic acid
CID 767161
3-phenyl-3-(1H-pyrrol-1-yl)propanoic acid
CID 3238289
3-Phenyl-2-(1-pyrrolyl)propanoic acid
CID 3245144
3-[1-(carboxymethyl)-5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 707445
2-(2,5-dimethyl-1H-pyrrol-1-yl)-3-phenylpropanoic acid
CID 654761
4-(2,5-Dimethyl-Pyrrol-1-Ylmethyl)-Benzoic Acid
CID 659752
5-Phenylpyrrole-2-propionic acid
CID 96467
3-[1-(carboxymethyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoic acid
CID 707447
1-benzyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
CID 3312874
1H-Pyrrole-3-acetic acid, 2,5-dimethyl-1-(4-methylphenyl)-
CID 3039302
3-[1-(carboxymethyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid
CID 650632

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).