FPL64176   Click here for help

GtoPdb Ligand ID: 2518

Synonyms: FPL 64176 | FPL-64176
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 59.16
Molecular weight 347.15
XLogP 5.44
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COC(=O)c1c(C)[nH]c(c1C(=O)c1ccccc1Cc1ccccc1)C
Isomeric SMILES COC(=O)c1c(C)[nH]c(c1C(=O)c1ccccc1Cc1ccccc1)C
InChI InChI=1S/C22H21NO3/c1-14-19(20(15(2)23-14)22(25)26-3)21(24)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,23H,13H2,1-3H3
InChI Key MDMWHKZANMNXTF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl 2,5-dimethyl-4-[2-(phenylmethyl)benzoyl]-1H-pyrrole-3-carboxylate
Synonyms Click here for help
FPL 64176 | FPL-64176
Database Links Click here for help
CAS Registry No. 120934-96-5 (source: Scifinder)
ChEBI CHEBI:249982
ChEMBL Ligand CHEMBL93655
GtoPdb PubChem SID 135650283
PubChem CID 3423
Search Google for chemical match using the InChIKey MDMWHKZANMNXTF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone MDMWHKZANMNXTF
Search UniChem for chemical match using the InChIKey MDMWHKZANMNXTF-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone MDMWHKZANMNXTF

Product suppliers

View disclaimer

Tocris
FPL 64176
Cat. No. 1403