(1R,3S,3aS,6aS)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione

C20H26N3O3S+ — CID 7291581

IUPAC(1R,3S,3aS,6aS)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione
SMILESCSCC[C@H]1[NH2+][C@@]2(C(=O)N(C)c3ccccc32)[C@H]2C(=O)N(C(C)C)C(=O)[C@H]12
InChIInChI=1S/C20H25N3O3S/c1-11(2)23-17(24)15-13(9-10-27-4)21-20(16(15)18(23)25)12-7-5-6-8-14(12)22(3)19(20)26/h5-8,11,13,15-16,21H,9-10H2,1-4H3/p+1/t13-,15-,16-,20-/m1/s1
InChIKeyLXNBVGNNHRSPEL-KHTYJDQRSA-O
MW388.51 g/mol
LogP0.57
Rot. Bonds4

About (1R,3S,3aS,6aS)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione

(1R,3S,3aS,6aS)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione (PubChem CID 7291581) has the molecular formula C20H26N3O3S+ and a molecular weight of 388.51 g/mol. Its IUPAC name is (1R,3S,3aS,6aS)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3S,3aS,6aS)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione
PubChem CID7291581
Molecular FormulaC20H26N3O3S+
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC Name(1R,3S,3aS,6aS)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione
SMILESCSCC[C@H]1[NH2+][C@@]2(C(=O)N(C)c3ccccc32)[C@H]2C(=O)N(C(C)C)C(=O)[C@H]12
InChIInChI=1S/C20H25N3O3S/c1-11(2)23-17(24)15-13(9-10-27-4)21-20(16(15)18(23)25)12-7-5-6-8-14(12)22(3)19(20)26/h5-8,11,13,15-16,21H,9-10H2,1-4H3/p+1/t13-,15-,16-,20-/m1/s1
InChIKeyLXNBVGNNHRSPEL-KHTYJDQRSA-O
XLogP0.57
TPSA74.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3S,3aS,6aS)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aS,6aS)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione?
The IUPAC name of (1R,3S,3aS,6aS)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione (CID 7291581) is (1R,3S,3aS,6aS)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione.
What is the SMILES notation for (1R,3S,3aS,6aS)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione?
The canonical SMILES for (1R,3S,3aS,6aS)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione is CSCC[C@H]1[NH2+][C@@]2(C(=O)N(C)c3ccccc32)[C@H]2C(=O)N(C(C)C)C(=O)[C@H]12.
What is the InChIKey of (1R,3S,3aS,6aS)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione?
The InChIKey is LXNBVGNNHRSPEL-KHTYJDQRSA-O. The full InChI is InChI=1S/C20H25N3O3S/c1-11(2)23-17(24)15-13(9-10-27-4)21-20(16(15)18(23)25)12-7-5-6-8-14(12)22(3)19(20)26/h5-8,11,13,15-16,21H,9-10H2,1-4H3/p+1/t13-,15-,16-,20-/m1/s1.
What are the key properties of (1R,3S,3aS,6aS)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione?
(1R,3S,3aS,6aS)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione has a molecular weight of 388.51 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aS,6aS)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 7291581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).