4-indol-1-yl-4-oxobutanoic acid

C12H11NO3 — CID 11148652

IUPAC4-indol-1-yl-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)n1ccc2ccccc21
InChIInChI=1S/C12H11NO3/c14-11(5-6-12(15)16)13-8-7-9-3-1-2-4-10(9)13/h1-4,7-8H,5-6H2,(H,15,16)
InChIKeyMVWDZPQGNZUCGB-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.15
Rot. Bonds3

About 4-indol-1-yl-4-oxobutanoic acid

4-indol-1-yl-4-oxobutanoic acid (PubChem CID 11148652) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-indol-1-yl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-indol-1-yl-4-oxobutanoic acid
PubChem CID11148652
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name4-indol-1-yl-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)n1ccc2ccccc21
InChIInChI=1S/C12H11NO3/c14-11(5-6-12(15)16)13-8-7-9-3-1-2-4-10(9)13/h1-4,7-8H,5-6H2,(H,15,16)
InChIKeyMVWDZPQGNZUCGB-UHFFFAOYSA-N
XLogP2.15
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-indol-1-yl-4-oxobutanoic 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-indol-1-yl-4-oxobutanoic acid?
The IUPAC name of 4-indol-1-yl-4-oxobutanoic acid (CID 11148652) is 4-indol-1-yl-4-oxobutanoic acid.
What is the SMILES notation for 4-indol-1-yl-4-oxobutanoic acid?
The canonical SMILES for 4-indol-1-yl-4-oxobutanoic acid is O=C(O)CCC(=O)n1ccc2ccccc21.
What is the InChIKey of 4-indol-1-yl-4-oxobutanoic acid?
The InChIKey is MVWDZPQGNZUCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c14-11(5-6-12(15)16)13-8-7-9-3-1-2-4-10(9)13/h1-4,7-8H,5-6H2,(H,15,16).
What are the key properties of 4-indol-1-yl-4-oxobutanoic acid?
4-indol-1-yl-4-oxobutanoic acid has a molecular weight of 217.22 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-indol-1-yl-4-oxobutanoic acid is sourced from PubChem (CID 11148652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).