4-(1H-indol-2-ylamino)-4-oxobutanoic acid

C12H12N2O3 — CID 170664433

IUPAC4-(1H-indol-2-ylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cc2ccccc2[nH]1
InChIInChI=1S/C12H12N2O3/c15-11(5-6-12(16)17)14-10-7-8-3-1-2-4-9(8)13-10/h1-4,7,13H,5-6H2,(H,14,15)(H,16,17)
InChIKeyRXEDBWZEYKMDNX-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.97
Rot. Bonds4

About 4-(1H-indol-2-ylamino)-4-oxobutanoic acid

4-(1H-indol-2-ylamino)-4-oxobutanoic acid (PubChem CID 170664433) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-(1H-indol-2-ylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1H-indol-2-ylamino)-4-oxobutanoic acid
PubChem CID170664433
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name4-(1H-indol-2-ylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cc2ccccc2[nH]1
InChIInChI=1S/C12H12N2O3/c15-11(5-6-12(16)17)14-10-7-8-3-1-2-4-9(8)13-10/h1-4,7,13H,5-6H2,(H,14,15)(H,16,17)
InChIKeyRXEDBWZEYKMDNX-UHFFFAOYSA-N
XLogP1.97
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 4-(1H-indol-2-ylamino)-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-(1H-indol-2-ylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(1H-indol-2-ylamino)-4-oxobutanoic acid (CID 170664433) is 4-(1H-indol-2-ylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(1H-indol-2-ylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(1H-indol-2-ylamino)-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cc2ccccc2[nH]1.
What is the InChIKey of 4-(1H-indol-2-ylamino)-4-oxobutanoic acid?
The InChIKey is RXEDBWZEYKMDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-11(5-6-12(16)17)14-10-7-8-3-1-2-4-9(8)13-10/h1-4,7,13H,5-6H2,(H,14,15)(H,16,17).
What are the key properties of 4-(1H-indol-2-ylamino)-4-oxobutanoic acid?
4-(1H-indol-2-ylamino)-4-oxobutanoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-2-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 170664433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).