(3S,3'aR,8'aS,8'bS)-2'-benzyl-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

C25H25N3O3 — CID 5390007

IUPAC(3S,3'aR,8'aS,8'bS)-2'-benzyl-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21
InChIInChI=1S/C25H25N3O3/c1-2-16-10-6-11-17-21(16)26-24(31)25(17)20-19(18-12-7-13-28(18)25)22(29)27(23(20)30)14-15-8-4-3-5-9-15/h3-6,8-11,18-20H,2,7,12-14H2,1H3,(H,26,31)/t18-,19+,20-,25+/m0/s1
InChIKeyIKGQDFUZZJEFNF-PBQROFAYSA-N
MW415.49 g/mol
LogP2.68
Rot. Bonds3

About (3S,3'aR,8'aS,8'bS)-2'-benzyl-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

(3S,3'aR,8'aS,8'bS)-2'-benzyl-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 5390007) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is (3S,3'aR,8'aS,8'bS)-2'-benzyl-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

Molecular Properties

Compound Name(3S,3'aR,8'aS,8'bS)-2'-benzyl-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID5390007
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name(3S,3'aR,8'aS,8'bS)-2'-benzyl-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21
InChIInChI=1S/C25H25N3O3/c1-2-16-10-6-11-17-21(16)26-24(31)25(17)20-19(18-12-7-13-28(18)25)22(29)27(23(20)30)14-15-8-4-3-5-9-15/h3-6,8-11,18-20H,2,7,12-14H2,1H3,(H,26,31)/t18-,19+,20-,25+/m0/s1
InChIKeyIKGQDFUZZJEFNF-PBQROFAYSA-N
XLogP2.68
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3'aR,8'aS,8'bS)-2'-benzyl-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3'aR,8'aS,8'bS)-2'-benzyl-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The IUPAC name of (3S,3'aR,8'aS,8'bS)-2'-benzyl-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 5390007) is (3S,3'aR,8'aS,8'bS)-2'-benzyl-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.
What is the SMILES notation for (3S,3'aR,8'aS,8'bS)-2'-benzyl-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The canonical SMILES for (3S,3'aR,8'aS,8'bS)-2'-benzyl-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21.
What is the InChIKey of (3S,3'aR,8'aS,8'bS)-2'-benzyl-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The InChIKey is IKGQDFUZZJEFNF-PBQROFAYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-2-16-10-6-11-17-21(16)26-24(31)25(17)20-19(18-12-7-13-28(18)25)22(29)27(23(20)30)14-15-8-4-3-5-9-15/h3-6,8-11,18-20H,2,7,12-14H2,1H3,(H,26,31)/t18-,19+,20-,25+/m0/s1.
What are the key properties of (3S,3'aR,8'aS,8'bS)-2'-benzyl-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
(3S,3'aR,8'aS,8'bS)-2'-benzyl-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 415.49 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'aR,8'aS,8'bS)-2'-benzyl-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 5390007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).