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

C16H17N3O3S — CID 122606836

IUPAC(1S,3S,3aR,6aS)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCSCC[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)NC(=O)[C@H]12
InChIInChI=1S/C16H17N3O3S/c1-23-7-6-10-11-12(14(21)18-13(11)20)16(19-10)8-4-2-3-5-9(8)17-15(16)22/h2-5,10-12,19H,6-7H2,1H3,(H,17,22)(H,18,20,21)/t10-,11+,12-,16+/m0/s1
InChIKeyKLRNFHHHTWNLEH-MEQWQQMJSA-N
MW331.40 g/mol
LogP0.45
Rot. Bonds3

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

(1S,3S,3aR,6aS)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 122606836) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is (1S,3S,3aR,6aS)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3S,3aR,6aS)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID122606836
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name(1S,3S,3aR,6aS)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCSCC[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)NC(=O)[C@H]12
InChIInChI=1S/C16H17N3O3S/c1-23-7-6-10-11-12(14(21)18-13(11)20)16(19-10)8-4-2-3-5-9(8)17-15(16)22/h2-5,10-12,19H,6-7H2,1H3,(H,17,22)(H,18,20,21)/t10-,11+,12-,16+/m0/s1
InChIKeyKLRNFHHHTWNLEH-MEQWQQMJSA-N
XLogP0.45
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aS)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3S,3aR,6aS)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 122606836) is (1S,3S,3aR,6aS)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1S,3S,3aR,6aS)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3S,3aR,6aS)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CSCC[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)NC(=O)[C@H]12.
What is the InChIKey of (1S,3S,3aR,6aS)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is KLRNFHHHTWNLEH-MEQWQQMJSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-23-7-6-10-11-12(14(21)18-13(11)20)16(19-10)8-4-2-3-5-9(8)17-15(16)22/h2-5,10-12,19H,6-7H2,1H3,(H,17,22)(H,18,20,21)/t10-,11+,12-,16+/m0/s1.
What are the key properties of (1S,3S,3aR,6aS)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3S,3aR,6aS)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 331.40 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,6aS)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 122606836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).