4-pyrrol-1-ylbutan-2-one;3-pyrrol-1-ylpropanoic acid

C15H20N2O3 — CID 158202990

IUPAC4-pyrrol-1-ylbutan-2-one;3-pyrrol-1-ylpropanoic acid
SMILESCC(=O)CCn1cccc1.O=C(O)CCn1cccc1
InChIInChI=1S/C8H11NO.C7H9NO2/c1-8(10)4-7-9-5-2-3-6-9;9-7(10)3-6-8-4-1-2-5-8/h2-3,5-6H,4,7H2,1H3;1-2,4-5H,3,6H2,(H,9,10)
InChIKeyGBDVNSNZYNWTKG-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.43
Rot. Bonds6

About 4-pyrrol-1-ylbutan-2-one;3-pyrrol-1-ylpropanoic acid

4-pyrrol-1-ylbutan-2-one;3-pyrrol-1-ylpropanoic acid (PubChem CID 158202990) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-pyrrol-1-ylbutan-2-one;3-pyrrol-1-ylpropanoic acid.

Molecular Properties

Compound Name4-pyrrol-1-ylbutan-2-one;3-pyrrol-1-ylpropanoic acid
PubChem CID158202990
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-pyrrol-1-ylbutan-2-one;3-pyrrol-1-ylpropanoic acid
SMILESCC(=O)CCn1cccc1.O=C(O)CCn1cccc1
InChIInChI=1S/C8H11NO.C7H9NO2/c1-8(10)4-7-9-5-2-3-6-9;9-7(10)3-6-8-4-1-2-5-8/h2-3,5-6H,4,7H2,1H3;1-2,4-5H,3,6H2,(H,9,10)
InChIKeyGBDVNSNZYNWTKG-UHFFFAOYSA-N
XLogP2.43
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-pyrrol-1-ylbutan-2-one;3-pyrrol-1-ylpropanoic 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 4-pyrrol-1-ylbutan-2-one;3-pyrrol-1-ylpropanoic acid?
The IUPAC name of 4-pyrrol-1-ylbutan-2-one;3-pyrrol-1-ylpropanoic acid (CID 158202990) is 4-pyrrol-1-ylbutan-2-one;3-pyrrol-1-ylpropanoic acid.
What is the SMILES notation for 4-pyrrol-1-ylbutan-2-one;3-pyrrol-1-ylpropanoic acid?
The canonical SMILES for 4-pyrrol-1-ylbutan-2-one;3-pyrrol-1-ylpropanoic acid is CC(=O)CCn1cccc1.O=C(O)CCn1cccc1.
What is the InChIKey of 4-pyrrol-1-ylbutan-2-one;3-pyrrol-1-ylpropanoic acid?
The InChIKey is GBDVNSNZYNWTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO.C7H9NO2/c1-8(10)4-7-9-5-2-3-6-9;9-7(10)3-6-8-4-1-2-5-8/h2-3,5-6H,4,7H2,1H3;1-2,4-5H,3,6H2,(H,9,10).
What are the key properties of 4-pyrrol-1-ylbutan-2-one;3-pyrrol-1-ylpropanoic acid?
4-pyrrol-1-ylbutan-2-one;3-pyrrol-1-ylpropanoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrol-1-ylbutan-2-one;3-pyrrol-1-ylpropanoic acid is sourced from PubChem (CID 158202990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).