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

C20H25ClN3O3S+ — CID 11910351

IUPAC(1R,3R,3aR,6aS)-5-tert-butyl-7'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESCSCC[C@H]1[NH2+][C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]21
InChIInChI=1S/C20H24ClN3O3S/c1-19(2,3)24-16(25)13-12(8-9-28-4)23-20(14(13)17(24)26)10-6-5-7-11(21)15(10)22-18(20)27/h5-7,12-14,23H,8-9H2,1-4H3,(H,22,27)/p+1/t12-,13-,14+,20+/m1/s1
InChIKeyJEQPPHQMBAPVLG-VGWCWKRBSA-O
MW422.96 g/mol
LogP1.59
Rot. Bonds3

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

(1R,3R,3aR,6aS)-5-tert-butyl-7'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (PubChem CID 11910351) has the molecular formula C20H25ClN3O3S+ and a molecular weight of 422.96 g/mol. Its IUPAC name is (1R,3R,3aR,6aS)-5-tert-butyl-7'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3R,3aR,6aS)-5-tert-butyl-7'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
PubChem CID11910351
Molecular FormulaC20H25ClN3O3S+
Molecular Weight422.96 g/mol
Exact Mass422.13
IUPAC Name(1R,3R,3aR,6aS)-5-tert-butyl-7'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESCSCC[C@H]1[NH2+][C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]21
InChIInChI=1S/C20H24ClN3O3S/c1-19(2,3)24-16(25)13-12(8-9-28-4)23-20(14(13)17(24)26)10-6-5-7-11(21)15(10)22-18(20)27/h5-7,12-14,23H,8-9H2,1-4H3,(H,22,27)/p+1/t12-,13-,14+,20+/m1/s1
InChIKeyJEQPPHQMBAPVLG-VGWCWKRBSA-O
XLogP1.59
TPSA83.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R,3aR,6aS)-5-tert-butyl-7'-chloro-1-(2-methylsulfanylethyl)spiro[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 (1R,3R,3aR,6aS)-5-tert-butyl-7'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1R,3R,3aR,6aS)-5-tert-butyl-7'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (CID 11910351) is (1R,3R,3aR,6aS)-5-tert-butyl-7'-chloro-1-(2-methylsulfanylethyl)spiro[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 (1R,3R,3aR,6aS)-5-tert-butyl-7'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1R,3R,3aR,6aS)-5-tert-butyl-7'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is CSCC[C@H]1[NH2+][C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]21.
What is the InChIKey of (1R,3R,3aR,6aS)-5-tert-butyl-7'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is JEQPPHQMBAPVLG-VGWCWKRBSA-O. The full InChI is InChI=1S/C20H24ClN3O3S/c1-19(2,3)24-16(25)13-12(8-9-28-4)23-20(14(13)17(24)26)10-6-5-7-11(21)15(10)22-18(20)27/h5-7,12-14,23H,8-9H2,1-4H3,(H,22,27)/p+1/t12-,13-,14+,20+/m1/s1.
What are the key properties of (1R,3R,3aR,6aS)-5-tert-butyl-7'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
(1R,3R,3aR,6aS)-5-tert-butyl-7'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 422.96 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aR,6aS)-5-tert-butyl-7'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 11910351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).