(1S,3R,3aR,6aR)-1-benzyl-5'-chloro-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C28H24ClN3O3 — CID 163082238

IUPAC(1S,3R,3aR,6aR)-1-benzyl-5'-chloro-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESO=C1[C@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1CCc1ccccc1
InChIInChI=1S/C28H24ClN3O3/c29-19-11-12-21-20(16-19)28(27(35)30-21)24-23(22(31-28)15-18-9-5-2-6-10-18)25(33)32(26(24)34)14-13-17-7-3-1-4-8-17/h1-12,16,22-24,31H,13-15H2,(H,30,35)/t22-,23-,24-,28-/m0/s1
InChIKeyNFNFNIQFJVKXLA-TVQWTUMOSA-N
MW485.97 g/mol
LogP3.55
Rot. Bonds5

About (1S,3R,3aR,6aR)-1-benzyl-5'-chloro-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3R,3aR,6aR)-1-benzyl-5'-chloro-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 163082238) has the molecular formula C28H24ClN3O3 and a molecular weight of 485.97 g/mol. Its IUPAC name is (1S,3R,3aR,6aR)-1-benzyl-5'-chloro-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3R,3aR,6aR)-1-benzyl-5'-chloro-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID163082238
Molecular FormulaC28H24ClN3O3
Molecular Weight485.97 g/mol
Exact Mass485.15
IUPAC Name(1S,3R,3aR,6aR)-1-benzyl-5'-chloro-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESO=C1[C@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1CCc1ccccc1
InChIInChI=1S/C28H24ClN3O3/c29-19-11-12-21-20(16-19)28(27(35)30-21)24-23(22(31-28)15-18-9-5-2-6-10-18)25(33)32(26(24)34)14-13-17-7-3-1-4-8-17/h1-12,16,22-24,31H,13-15H2,(H,30,35)/t22-,23-,24-,28-/m0/s1
InChIKeyNFNFNIQFJVKXLA-TVQWTUMOSA-N
XLogP3.55
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,3R,3aR,6aR)-1-benzyl-5'-chloro-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aR)-1-benzyl-5'-chloro-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3R,3aR,6aR)-1-benzyl-5'-chloro-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 163082238) is (1S,3R,3aR,6aR)-1-benzyl-5'-chloro-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1S,3R,3aR,6aR)-1-benzyl-5'-chloro-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3R,3aR,6aR)-1-benzyl-5'-chloro-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is O=C1[C@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1CCc1ccccc1.
What is the InChIKey of (1S,3R,3aR,6aR)-1-benzyl-5'-chloro-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is NFNFNIQFJVKXLA-TVQWTUMOSA-N. The full InChI is InChI=1S/C28H24ClN3O3/c29-19-11-12-21-20(16-19)28(27(35)30-21)24-23(22(31-28)15-18-9-5-2-6-10-18)25(33)32(26(24)34)14-13-17-7-3-1-4-8-17/h1-12,16,22-24,31H,13-15H2,(H,30,35)/t22-,23-,24-,28-/m0/s1.
What are the key properties of (1S,3R,3aR,6aR)-1-benzyl-5'-chloro-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3R,3aR,6aR)-1-benzyl-5'-chloro-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 485.97 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aR,6aR)-1-benzyl-5'-chloro-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 163082238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).