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

C20H25N3O3S — CID 99736997

IUPAC(1S,3R,3aR,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
SMILESCSCC[C@@H]1N[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/t13-,15-,16-,20-/m0/s1
InChIKeyLXNBVGNNHRSPEL-PEMDQYIBSA-N
MW387.51 g/mol
LogP1.59
Rot. Bonds4

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

(1S,3R,3aR,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 99736997) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is (1S,3R,3aR,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3R,3aR,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
PubChem CID99736997
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name(1S,3R,3aR,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
SMILESCSCC[C@@H]1N[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/t13-,15-,16-,20-/m0/s1
InChIKeyLXNBVGNNHRSPEL-PEMDQYIBSA-N
XLogP1.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 124767250
(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
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CID 42554498
ethyl 2-[1-(2-methylsulfanylethyl)-2',4,6-trioxo-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]acetate
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CID 4886964
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CID 7642278

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The IUPAC name of (1S,3R,3aR,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 99736997) is (1S,3R,3aR,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.
What is the SMILES notation for (1S,3R,3aR,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The canonical SMILES for (1S,3R,3aR,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is CSCC[C@@H]1N[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 (1S,3R,3aR,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The InChIKey is LXNBVGNNHRSPEL-PEMDQYIBSA-N. 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/t13-,15-,16-,20-/m0/s1.
What are the key properties of (1S,3R,3aR,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
(1S,3R,3aR,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 387.51 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aR,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 99736997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).