(3aR,6aS)-5'-chloro-5-cyclopentyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C21H24ClN3O3S — CID 666396

IUPAC(3aR,6aS)-5'-chloro-5-cyclopentyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCSCCC1NC2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12
InChIInChI=1S/C21H24ClN3O3S/c1-29-9-8-15-16-17(19(27)25(18(16)26)12-4-2-3-5-12)21(24-15)13-10-11(22)6-7-14(13)23-20(21)28/h6-7,10,12,15-17,24H,2-5,8-9H2,1H3,(H,23,28)/t15?,16-,17+,21?/m1/s1
InChIKeyMMUQSQNTUYTBPE-NHUHVJRWSA-N
MW433.96 g/mol
LogP2.76
Rot. Bonds4

About (3aR,6aS)-5'-chloro-5-cyclopentyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(3aR,6aS)-5'-chloro-5-cyclopentyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 666396) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is (3aR,6aS)-5'-chloro-5-cyclopentyl-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(3aR,6aS)-5'-chloro-5-cyclopentyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID666396
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Name(3aR,6aS)-5'-chloro-5-cyclopentyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCSCCC1NC2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12
InChIInChI=1S/C21H24ClN3O3S/c1-29-9-8-15-16-17(19(27)25(18(16)26)12-4-2-3-5-12)21(24-15)13-10-11(22)6-7-14(13)23-20(21)28/h6-7,10,12,15-17,24H,2-5,8-9H2,1H3,(H,23,28)/t15?,16-,17+,21?/m1/s1
InChIKeyMMUQSQNTUYTBPE-NHUHVJRWSA-N
XLogP2.76
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5'-chloro-5-cyclopentyl-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 (3aR,6aS)-5'-chloro-5-cyclopentyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 666396) is (3aR,6aS)-5'-chloro-5-cyclopentyl-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 (3aR,6aS)-5'-chloro-5-cyclopentyl-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 (3aR,6aS)-5'-chloro-5-cyclopentyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CSCCC1NC2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12.
What is the InChIKey of (3aR,6aS)-5'-chloro-5-cyclopentyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is MMUQSQNTUYTBPE-NHUHVJRWSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-29-9-8-15-16-17(19(27)25(18(16)26)12-4-2-3-5-12)21(24-15)13-10-11(22)6-7-14(13)23-20(21)28/h6-7,10,12,15-17,24H,2-5,8-9H2,1H3,(H,23,28)/t15?,16-,17+,21?/m1/s1.
What are the key properties of (3aR,6aS)-5'-chloro-5-cyclopentyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(3aR,6aS)-5'-chloro-5-cyclopentyl-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 433.96 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5'-chloro-5-cyclopentyl-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 666396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).