3-[1-(furan-2-ylmethyl)-5-phenylpyrrol-2-yl]propanoic acid

C18H17NO3 — CID 655989

IUPAC3-[1-(furan-2-ylmethyl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccccc2)n1Cc1ccco1
InChIInChI=1S/C18H17NO3/c20-18(21)11-9-15-8-10-17(14-5-2-1-3-6-14)19(15)13-16-7-4-12-22-16/h1-8,10,12H,9,11,13H2,(H,20,21)
InChIKeyNRHNQLUJFCODBK-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.81
Rot. Bonds6

About 3-[1-(furan-2-ylmethyl)-5-phenylpyrrol-2-yl]propanoic acid

3-[1-(furan-2-ylmethyl)-5-phenylpyrrol-2-yl]propanoic acid (PubChem CID 655989) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[1-(furan-2-ylmethyl)-5-phenylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(furan-2-ylmethyl)-5-phenylpyrrol-2-yl]propanoic acid
PubChem CID655989
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name3-[1-(furan-2-ylmethyl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccccc2)n1Cc1ccco1
InChIInChI=1S/C18H17NO3/c20-18(21)11-9-15-8-10-17(14-5-2-1-3-6-14)19(15)13-16-7-4-12-22-16/h1-8,10,12H,9,11,13H2,(H,20,21)
InChIKeyNRHNQLUJFCODBK-UHFFFAOYSA-N
XLogP3.81
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-(furan-2-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate
CID 2883813
5-(4-Methoxy-phenyl)-1-vinyl-1H-pyrrole-2-carboxylic acid
CID 773799
1-[5-ethoxy-1-(furan-2-ylmethyl)-2-methyl-1H-indol-3-yl]ethanone
CID 931244
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
CID 2403508
1-(Carboxymethyl)-3-cyclohexyl-2-(3-furyl)indole-6-carboxylic acid
CID 514272
1-[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(furan-2-ylmethylamino)ethanone
CID 2313814
3-[4-(1-furan-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10273238
2-(Furan-2-yl)pyridine-4-carboxylic acid
CID 28875517
1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 2414080
3-[5-(4-chlorophenyl)-1-(2-furylmethyl)-1H-pyrrol-2-yl]propanoic acid
CID 893940
3-[1-(2-furylmethyl)-5-(2-thienyl)-1H-pyrrol-2-yl]propanoic acid
CID 894312
3-[1-(2-furoylamino)-5-phenyl-1H-pyrrol-2-yl]propanoic acid
CID 934582

Frequently Asked Questions

What is the IUPAC name of 3-[1-(furan-2-ylmethyl)-5-phenylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(furan-2-ylmethyl)-5-phenylpyrrol-2-yl]propanoic acid (CID 655989) is 3-[1-(furan-2-ylmethyl)-5-phenylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(furan-2-ylmethyl)-5-phenylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(furan-2-ylmethyl)-5-phenylpyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2ccccc2)n1Cc1ccco1.
What is the InChIKey of 3-[1-(furan-2-ylmethyl)-5-phenylpyrrol-2-yl]propanoic acid?
The InChIKey is NRHNQLUJFCODBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c20-18(21)11-9-15-8-10-17(14-5-2-1-3-6-14)19(15)13-16-7-4-12-22-16/h1-8,10,12H,9,11,13H2,(H,20,21).
What are the key properties of 3-[1-(furan-2-ylmethyl)-5-phenylpyrrol-2-yl]propanoic acid?
3-[1-(furan-2-ylmethyl)-5-phenylpyrrol-2-yl]propanoic acid has a molecular weight of 295.34 g/mol, XLogP of 3.81, 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-phenylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 655989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).