(3S,3aR,6aS)-5-cyclohexylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C19H21N3O3 — CID 7456136

IUPAC(3S,3aR,6aS)-5-cyclohexylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESO=C1[C@@H]2[C@@H](CN[C@@]23C(=O)Nc2ccccc23)C(=O)N1C1CCCCC1
InChIInChI=1S/C19H21N3O3/c23-16-12-10-20-19(13-8-4-5-9-14(13)21-18(19)25)15(12)17(24)22(16)11-6-2-1-3-7-11/h4-5,8-9,11-12,15,20H,1-3,6-7,10H2,(H,21,25)/t12-,15+,19-/m1/s1
InChIKeyKKIBCQXTEQOHOA-XFHNUULXSA-N
MW339.40 g/mol
LogP1.37
Rot. Bonds1

About (3S,3aR,6aS)-5-cyclohexylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(3S,3aR,6aS)-5-cyclohexylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 7456136) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (3S,3aR,6aS)-5-cyclohexylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(3S,3aR,6aS)-5-cyclohexylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID7456136
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(3S,3aR,6aS)-5-cyclohexylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESO=C1[C@@H]2[C@@H](CN[C@@]23C(=O)Nc2ccccc23)C(=O)N1C1CCCCC1
InChIInChI=1S/C19H21N3O3/c23-16-12-10-20-19(13-8-4-5-9-14(13)21-18(19)25)15(12)17(24)22(16)11-6-2-1-3-7-11/h4-5,8-9,11-12,15,20H,1-3,6-7,10H2,(H,21,25)/t12-,15+,19-/m1/s1
InChIKeyKKIBCQXTEQOHOA-XFHNUULXSA-N
XLogP1.37
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aR,6aS)-5-cyclohexylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione with MolForge

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Related Compounds

1-benzyl-5-cyclohexylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4894550
(1R,3S,3aR,6aR)-5-cyclopentyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163077848
(1S,3R,3aR,6aS)-5-cyclopentyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7093381
3-(5-cycloheptyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide
CID 4834977
2-(5-cyclopentyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide
CID 4835407
1-benzyl-5'-chloro-5-cycloheptylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4888154
(3aR,6aS)-5-cyclohexyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 129493358
2'-cyclohexylspiro[2H-isoindole-3,4'-3a,8b-dihydroindeno[1,2-c]pyrrole]-1,1',3'-trione
CID 142745046
(3S)-3'-cyclohexylspiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione
CID 704651
(1R,3S,3aR,6aS)-5-cyclohexyl-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51523516
(1S,3S,3aS,6aS)-1-benzyl-5-cycloheptyl-7'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 162891897
(3aS,4S,7S,7aR)-2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6593595

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-5-cyclohexylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (3S,3aR,6aS)-5-cyclohexylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 7456136) is (3S,3aR,6aS)-5-cyclohexylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (3S,3aR,6aS)-5-cyclohexylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (3S,3aR,6aS)-5-cyclohexylspiro[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](CN[C@@]23C(=O)Nc2ccccc23)C(=O)N1C1CCCCC1.
What is the InChIKey of (3S,3aR,6aS)-5-cyclohexylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is KKIBCQXTEQOHOA-XFHNUULXSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-16-12-10-20-19(13-8-4-5-9-14(13)21-18(19)25)15(12)17(24)22(16)11-6-2-1-3-7-11/h4-5,8-9,11-12,15,20H,1-3,6-7,10H2,(H,21,25)/t12-,15+,19-/m1/s1.
What are the key properties of (3S,3aR,6aS)-5-cyclohexylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(3S,3aR,6aS)-5-cyclohexylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 339.40 g/mol, XLogP of 1.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-5-cyclohexylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 7456136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).