3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid

C19H19NO3 — CID 646783

IUPAC3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)O)n2Cc2ccco2)cc1
InChIInChI=1S/C19H19NO3/c1-14-4-6-15(7-5-14)18-10-8-16(9-11-19(21)22)20(18)13-17-3-2-12-23-17/h2-8,10,12H,9,11,13H2,1H3,(H,21,22)
InChIKeyPPETXUUELUSVHS-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.12
Rot. Bonds6

About 3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid

3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 646783) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID646783
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)O)n2Cc2ccco2)cc1
InChIInChI=1S/C19H19NO3/c1-14-4-6-15(7-5-14)18-10-8-16(9-11-19(21)22)20(18)13-17-3-2-12-23-17/h2-8,10,12H,9,11,13H2,1H3,(H,21,22)
InChIKeyPPETXUUELUSVHS-UHFFFAOYSA-N
XLogP4.12
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-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-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (CID 646783) is 3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is Cc1ccc(-c2ccc(CCC(=O)O)n2Cc2ccco2)cc1.
What is the InChIKey of 3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is PPETXUUELUSVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-14-4-6-15(7-5-14)18-10-8-16(9-11-19(21)22)20(18)13-17-3-2-12-23-17/h2-8,10,12H,9,11,13H2,1H3,(H,21,22).
What are the key properties of 3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 309.37 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 646783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).