TL;DR: (1'R,3'S,3a'S,6a'R)-5'-(4-chlorophenyl)-3'-(4-hydroxybenzyl)-3',3a'-dihydro-2'H-spiro[indoline-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'(5'H,6a'H)-trione (CAS 1014090-68-6) is a chemical compound with molecular formula C26H20ClN3O4 and molecular weight 473.11423 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(1S,3R,3aR,6aS)-5-(4-chlorophenyl)-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
Also Known As: (1'R,3'S,3a'S,6a'R)-5'-(4-chlorophenyl)-3'-(4-hydroxybenzyl)-3',3a'-dihydro-2'H-spiro[indoline-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'(5'H,6a'H)-trione, (1S,3R,3aR,6aS)-5-(4-chlorophenyl)-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
| Molecular Formula | C26H20ClN3O4 |
| Molecular Weight | 473.11423 g/mol |
| XLogP | 2.9 |
| Topological Polar Surface Area (TPSA) | 98.7 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 473.11423 Da |
| Heavy Atoms | 34 |
| Complexity | 853.0 |
| SMILES | C1=CC=C2C(=C1)[C@]3([C@H]4[C@@H]([C@@H](N3)CC5=CC=C(C=C5)O)C(=O)N(C4=O)C6=CC=C(C=C6)Cl)C(=O)N2 |
| InChIKey | AHJDNHYJJDSLBY-MSZDEVHKSA-N |
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (1'R,3'S,3a'S,6a'R)-5'-(4-chlorophenyl)-3'-(4-hydroxybenzyl)-3',3a'-dihydro-2'H-spiro[indoline-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'(5'H,6a'H)-trione. The TPSA of 98.7 Ų falls within the moderate polarity range, balancing permeability and solubility for (1'R,3'S,3a'S,6a'R)-5'-(4-chlorophenyl)-3'-(4-hydroxybenzyl)-3',3a'-dihydro-2'H-spiro[indoline-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'(5'H,6a'H)-trione. Following Lipinski's Rule of Five, (1'R,3'S,3a'S,6a'R)-5'-(4-chlorophenyl)-3'-(4-hydroxybenzyl)-3',3a'-dihydro-2'H-spiro[indoline-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'(5'H,6a'H)-trione has 3 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
The CAS number of (1'R,3'S,3a'S,6a'R)-5'-(4-chlorophenyl)-3'-(4-hydroxybenzyl)-3',3a'-dihydro-2'H-spiro[indoline-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'(5'H,6a'H)-trione is 1014090-68-6.
The molecular formula of (1'R,3'S,3a'S,6a'R)-5'-(4-chlorophenyl)-3'-(4-hydroxybenzyl)-3',3a'-dihydro-2'H-spiro[indoline-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'(5'H,6a'H)-trione is C26H20ClN3O4.
The molecular weight of (1'R,3'S,3a'S,6a'R)-5'-(4-chlorophenyl)-3'-(4-hydroxybenzyl)-3',3a'-dihydro-2'H-spiro[indoline-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'(5'H,6a'H)-trione is 473.11423 g/mol.
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