5-[(2-methyl-5-pyridin-3-ylpyrrol-1-yl)methyl]furan-2-carboxylic acid

C16H14N2O3 — CID 91673150

IUPAC5-[(2-methyl-5-pyridin-3-ylpyrrol-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1ccc(-c2cccnc2)n1Cc1ccc(C(=O)O)o1
InChIInChI=1S/C16H14N2O3/c1-11-4-6-14(12-3-2-8-17-9-12)18(11)10-13-5-7-15(21-13)16(19)20/h2-9H,10H2,1H3,(H,19,20)
InChIKeyDTODDUSZJFUTQY-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.20
Rot. Bonds4

About 5-[(2-methyl-5-pyridin-3-ylpyrrol-1-yl)methyl]furan-2-carboxylic acid

5-[(2-methyl-5-pyridin-3-ylpyrrol-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 91673150) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-[(2-methyl-5-pyridin-3-ylpyrrol-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methyl-5-pyridin-3-ylpyrrol-1-yl)methyl]furan-2-carboxylic acid
PubChem CID91673150
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name5-[(2-methyl-5-pyridin-3-ylpyrrol-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1ccc(-c2cccnc2)n1Cc1ccc(C(=O)O)o1
InChIInChI=1S/C16H14N2O3/c1-11-4-6-14(12-3-2-8-17-9-12)18(11)10-13-5-7-15(21-13)16(19)20/h2-9H,10H2,1H3,(H,19,20)
InChIKeyDTODDUSZJFUTQY-UHFFFAOYSA-N
XLogP3.20
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[(2-methyl-5-pyridin-3-ylpyrrol-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(2-methyl-5-pyridin-3-ylpyrrol-1-yl)methyl]furan-2-carboxylic acid (CID 91673150) is 5-[(2-methyl-5-pyridin-3-ylpyrrol-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(2-methyl-5-pyridin-3-ylpyrrol-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(2-methyl-5-pyridin-3-ylpyrrol-1-yl)methyl]furan-2-carboxylic acid is Cc1ccc(-c2cccnc2)n1Cc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[(2-methyl-5-pyridin-3-ylpyrrol-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is DTODDUSZJFUTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-11-4-6-14(12-3-2-8-17-9-12)18(11)10-13-5-7-15(21-13)16(19)20/h2-9H,10H2,1H3,(H,19,20).
What are the key properties of 5-[(2-methyl-5-pyridin-3-ylpyrrol-1-yl)methyl]furan-2-carboxylic acid?
5-[(2-methyl-5-pyridin-3-ylpyrrol-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-5-pyridin-3-ylpyrrol-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 91673150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).