4-{7-chloro-3'-[(3,4-dihydroxyphenyl)methyl]-5-methyl-2,4',6'-trioxo-1,2,2',3',3'a,4',6',6'a-octahydro-5'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrol]-5'-yl}phenyl acetate
Chemical Structure Depiction of
4-{7-chloro-3'-[(3,4-dihydroxyphenyl)methyl]-5-methyl-2,4',6'-trioxo-1,2,2',3',3'a,4',6',6'a-octahydro-5'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrol]-5'-yl}phenyl acetate
4-{7-chloro-3'-[(3,4-dihydroxyphenyl)methyl]-5-methyl-2,4',6'-trioxo-1,2,2',3',3'a,4',6',6'a-octahydro-5'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrol]-5'-yl}phenyl acetate
Compound characteristics
| Compound ID: | IB02-9056 |
| Compound Name: | 4-{7-chloro-3'-[(3,4-dihydroxyphenyl)methyl]-5-methyl-2,4',6'-trioxo-1,2,2',3',3'a,4',6',6'a-octahydro-5'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrol]-5'-yl}phenyl acetate |
| Molecular Weight: | 561.98 |
| Molecular Formula: | C29 H24 Cl N3 O7 |
| Smiles: | CC(=O)Oc1ccc(cc1)N1C(C2C(C1=O)C1(C(Nc3c1cc(C)cc3[Cl])=O)NC2Cc1ccc(c(c1)O)O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 1.94 |
| logD: | 1.85 |
| logSw: | -3.05 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 4 |
| Polar surface area: | 222.52 |
| InChI Key: | QCWJBNRDIMBYET-UHFFFAOYSA-N |