(1R,3R,3aR,6aR)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

C30H26ClN3O3 — CID 98398984

IUPAC(1R,3R,3aR,6aR)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
SMILESC=C(C)CN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c2ccccc21
InChIInChI=1S/C30H26ClN3O3/c1-18(2)17-33-24-14-7-6-13-22(24)30(29(33)37)26-25(23(32-30)15-19-9-4-3-5-10-19)27(35)34(28(26)36)21-12-8-11-20(31)16-21/h3-14,16,23,25-26,32H,1,15,17H2,2H3/t23-,25+,26+,30+/m1/s1
InChIKeyHTPUQDFPACVWLH-QUOGVSKYSA-N
MW512.01 g/mol
LogP4.48
Rot. Bonds5

About (1R,3R,3aR,6aR)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

(1R,3R,3aR,6aR)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 98398984) has the molecular formula C30H26ClN3O3 and a molecular weight of 512.01 g/mol. Its IUPAC name is (1R,3R,3aR,6aR)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3R,3aR,6aR)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
PubChem CID98398984
Molecular FormulaC30H26ClN3O3
Molecular Weight512.01 g/mol
Exact Mass511.17
IUPAC Name(1R,3R,3aR,6aR)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
SMILESC=C(C)CN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c2ccccc21
InChIInChI=1S/C30H26ClN3O3/c1-18(2)17-33-24-14-7-6-13-22(24)30(29(33)37)26-25(23(32-30)15-19-9-4-3-5-10-19)27(35)34(28(26)36)21-12-8-11-20(31)16-21/h3-14,16,23,25-26,32H,1,15,17H2,2H3/t23-,25+,26+,30+/m1/s1
InChIKeyHTPUQDFPACVWLH-QUOGVSKYSA-N
XLogP4.48
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R,3aR,6aR)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aR,6aR)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The IUPAC name of (1R,3R,3aR,6aR)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 98398984) is (1R,3R,3aR,6aR)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.
What is the SMILES notation for (1R,3R,3aR,6aR)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The canonical SMILES for (1R,3R,3aR,6aR)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is C=C(C)CN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c2ccccc21.
What is the InChIKey of (1R,3R,3aR,6aR)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The InChIKey is HTPUQDFPACVWLH-QUOGVSKYSA-N. The full InChI is InChI=1S/C30H26ClN3O3/c1-18(2)17-33-24-14-7-6-13-22(24)30(29(33)37)26-25(23(32-30)15-19-9-4-3-5-10-19)27(35)34(28(26)36)21-12-8-11-20(31)16-21/h3-14,16,23,25-26,32H,1,15,17H2,2H3/t23-,25+,26+,30+/m1/s1.
What are the key properties of (1R,3R,3aR,6aR)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
(1R,3R,3aR,6aR)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 512.01 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aR,6aR)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 98398984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).