1-benzyl-5-(furan-2-yl)pyrrole-2-carboxylic acid

C16H13NO3 — CID 3244737

IUPAC1-benzyl-5-(furan-2-yl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccco2)n1Cc1ccccc1
InChIInChI=1S/C16H13NO3/c18-16(19)14-9-8-13(15-7-4-10-20-15)17(14)11-12-5-2-1-3-6-12/h1-10H,11H2,(H,18,19)
InChIKeyQHVAQCHFOXEJLA-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.49
Rot. Bonds4

About 1-benzyl-5-(furan-2-yl)pyrrole-2-carboxylic acid

1-benzyl-5-(furan-2-yl)pyrrole-2-carboxylic acid (PubChem CID 3244737) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-benzyl-5-(furan-2-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-(furan-2-yl)pyrrole-2-carboxylic acid
PubChem CID3244737
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name1-benzyl-5-(furan-2-yl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccco2)n1Cc1ccccc1
InChIInChI=1S/C16H13NO3/c18-16(19)14-9-8-13(15-7-4-10-20-15)17(14)11-12-5-2-1-3-6-12/h1-10H,11H2,(H,18,19)
InChIKeyQHVAQCHFOXEJLA-UHFFFAOYSA-N
XLogP3.49
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(furan-2-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-benzyl-5-(furan-2-yl)pyrrole-2-carboxylic acid (CID 3244737) is 1-benzyl-5-(furan-2-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-(furan-2-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-5-(furan-2-yl)pyrrole-2-carboxylic acid is O=C(O)c1ccc(-c2ccco2)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(furan-2-yl)pyrrole-2-carboxylic acid?
The InChIKey is QHVAQCHFOXEJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c18-16(19)14-9-8-13(15-7-4-10-20-15)17(14)11-12-5-2-1-3-6-12/h1-10H,11H2,(H,18,19).
What are the key properties of 1-benzyl-5-(furan-2-yl)pyrrole-2-carboxylic acid?
1-benzyl-5-(furan-2-yl)pyrrole-2-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(furan-2-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 3244737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).