(1S,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

C20H26N3O3+ — CID 11921350

IUPAC(1S,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESCCCCN1C(=O)[C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4c3ccc(C)c4C)[C@@H]2C1=O
InChIInChI=1S/C20H25N3O3/c1-5-6-9-23-17(24)14-12(4)22-20(15(14)18(23)25)13-8-7-10(2)11(3)16(13)21-19(20)26/h7-8,12,14-15,22H,5-6,9H2,1-4H3,(H,21,26)/p+1/t12-,14+,15-,20-/m0/s1
InChIKeyLJLIHYGJICFFQT-IRHLFGLPSA-O
MW356.45 g/mol
LogP0.82
Rot. Bonds3

About (1S,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

(1S,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (PubChem CID 11921350) has the molecular formula C20H26N3O3+ and a molecular weight of 356.45 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
PubChem CID11921350
Molecular FormulaC20H26N3O3+
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name(1S,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESCCCCN1C(=O)[C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4c3ccc(C)c4C)[C@@H]2C1=O
InChIInChI=1S/C20H25N3O3/c1-5-6-9-23-17(24)14-12(4)22-20(15(14)18(23)25)13-8-7-10(2)11(3)16(13)21-19(20)26/h7-8,12,14-15,22H,5-6,9H2,1-4H3,(H,21,26)/p+1/t12-,14+,15-,20-/m0/s1
InChIKeyLJLIHYGJICFFQT-IRHLFGLPSA-O
XLogP0.82
TPSA83.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (CID 11921350) is (1S,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1S,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is CCCCN1C(=O)[C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4c3ccc(C)c4C)[C@@H]2C1=O.
What is the InChIKey of (1S,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is LJLIHYGJICFFQT-IRHLFGLPSA-O. The full InChI is InChI=1S/C20H25N3O3/c1-5-6-9-23-17(24)14-12(4)22-20(15(14)18(23)25)13-8-7-10(2)11(3)16(13)21-19(20)26/h7-8,12,14-15,22H,5-6,9H2,1-4H3,(H,21,26)/p+1/t12-,14+,15-,20-/m0/s1.
What are the key properties of (1S,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
(1S,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 356.45 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 11921350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).