(3S,3'aS,8'aR,8'bS)-2'-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

C24H18F3N3O5 — CID 51505794

IUPAC(3S,3'aS,8'aR,8'bS)-2'-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESO=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c(C(F)(F)F)cccc43)[C@H]2C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H18F3N3O5/c25-24(26,27)13-4-1-3-12-19(13)28-22(33)23(12)18-17(14-5-2-8-29(14)23)20(31)30(21(18)32)11-6-7-15-16(9-11)35-10-34-15/h1,3-4,6-7,9,14,17-18H,2,5,8,10H2,(H,28,33)/t14-,17-,18-,23-/m1/s1
InChIKeyHYBOVSJRJVUKAN-YMYXXHFHSA-N
MW485.42 g/mol
LogP2.87
Rot. Bonds1

About (3S,3'aS,8'aR,8'bS)-2'-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

(3S,3'aS,8'aR,8'bS)-2'-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 51505794) has the molecular formula C24H18F3N3O5 and a molecular weight of 485.42 g/mol. Its IUPAC name is (3S,3'aS,8'aR,8'bS)-2'-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)spiro[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'aS,8'aR,8'bS)-2'-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID51505794
Molecular FormulaC24H18F3N3O5
Molecular Weight485.42 g/mol
Exact Mass485.12
IUPAC Name(3S,3'aS,8'aR,8'bS)-2'-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESO=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c(C(F)(F)F)cccc43)[C@H]2C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H18F3N3O5/c25-24(26,27)13-4-1-3-12-19(13)28-22(33)23(12)18-17(14-5-2-8-29(14)23)20(31)30(21(18)32)11-6-7-15-16(9-11)35-10-34-15/h1,3-4,6-7,9,14,17-18H,2,5,8,10H2,(H,28,33)/t14-,17-,18-,23-/m1/s1
InChIKeyHYBOVSJRJVUKAN-YMYXXHFHSA-N
XLogP2.87
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,3'aS,8'aR,8'bS)-2'-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)spiro[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'aS,8'aR,8'bS)-2'-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)spiro[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'aS,8'aR,8'bS)-2'-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 51505794) is (3S,3'aS,8'aR,8'bS)-2'-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)spiro[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'aS,8'aR,8'bS)-2'-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)spiro[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'aS,8'aR,8'bS)-2'-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c(C(F)(F)F)cccc43)[C@H]2C(=O)N1c1ccc2c(c1)OCO2.
What is the InChIKey of (3S,3'aS,8'aR,8'bS)-2'-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The InChIKey is HYBOVSJRJVUKAN-YMYXXHFHSA-N. The full InChI is InChI=1S/C24H18F3N3O5/c25-24(26,27)13-4-1-3-12-19(13)28-22(33)23(12)18-17(14-5-2-8-29(14)23)20(31)30(21(18)32)11-6-7-15-16(9-11)35-10-34-15/h1,3-4,6-7,9,14,17-18H,2,5,8,10H2,(H,28,33)/t14-,17-,18-,23-/m1/s1.
What are the key properties of (3S,3'aS,8'aR,8'bS)-2'-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
(3S,3'aS,8'aR,8'bS)-2'-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 485.42 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'aS,8'aR,8'bS)-2'-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 51505794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).