(1S,3R,3aR,6aS)-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C23H20F3N3O3 — CID 5390033

IUPAC(1S,3R,3aR,6aS)-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCC(C)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]21
InChIInChI=1S/C23H20F3N3O3/c1-11(2)18-16-17(22(28-18)14-8-3-4-9-15(14)27-21(22)32)20(31)29(19(16)30)13-7-5-6-12(10-13)23(24,25)26/h3-11,16-18,28H,1-2H3,(H,27,32)/t16-,17-,18-,22-/m0/s1
InChIKeyAVVVYMFTNWVSBS-ORGXJRBJSA-N
MW443.43 g/mol
LogP3.29
Rot. Bonds2

About (1S,3R,3aR,6aS)-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3R,3aR,6aS)-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 5390033) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]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,6aS)-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID5390033
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Name(1S,3R,3aR,6aS)-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCC(C)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]21
InChIInChI=1S/C23H20F3N3O3/c1-11(2)18-16-17(22(28-18)14-8-3-4-9-15(14)27-21(22)32)20(31)29(19(16)30)13-7-5-6-12(10-13)23(24,25)26/h3-11,16-18,28H,1-2H3,(H,27,32)/t16-,17-,18-,22-/m0/s1
InChIKeyAVVVYMFTNWVSBS-ORGXJRBJSA-N
XLogP3.29
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aS)-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]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,6aS)-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 5390033) is (1S,3R,3aR,6aS)-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]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,6aS)-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]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,6aS)-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CC(C)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]21.
What is the InChIKey of (1S,3R,3aR,6aS)-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is AVVVYMFTNWVSBS-ORGXJRBJSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c1-11(2)18-16-17(22(28-18)14-8-3-4-9-15(14)27-21(22)32)20(31)29(19(16)30)13-7-5-6-12(10-13)23(24,25)26/h3-11,16-18,28H,1-2H3,(H,27,32)/t16-,17-,18-,22-/m0/s1.
What are the key properties of (1S,3R,3aR,6aS)-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3R,3aR,6aS)-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 443.43 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aR,6aS)-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 5390033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).