(3aR,6aS)-6'-chloro-5-cyclopentyl-7'-methyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C22H26ClN3O3S — CID 667212

IUPAC(3aR,6aS)-6'-chloro-5-cyclopentyl-7'-methyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCSCCC1NC2(C(=O)Nc3c2ccc(Cl)c3C)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12
InChIInChI=1S/C22H26ClN3O3S/c1-11-14(23)8-7-13-18(11)24-21(29)22(13)17-16(15(25-22)9-10-30-2)19(27)26(20(17)28)12-5-3-4-6-12/h7-8,12,15-17,25H,3-6,9-10H2,1-2H3,(H,24,29)/t15?,16-,17+,22?/m1/s1
InChIKeyLYQARSBUUHENRK-IZCOPSDLSA-N
MW447.99 g/mol
LogP3.06
Rot. Bonds4

About (3aR,6aS)-6'-chloro-5-cyclopentyl-7'-methyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(3aR,6aS)-6'-chloro-5-cyclopentyl-7'-methyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 667212) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is (3aR,6aS)-6'-chloro-5-cyclopentyl-7'-methyl-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)-6'-chloro-5-cyclopentyl-7'-methyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID667212
Molecular FormulaC22H26ClN3O3S
Molecular Weight447.99 g/mol
Exact Mass447.14
IUPAC Name(3aR,6aS)-6'-chloro-5-cyclopentyl-7'-methyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCSCCC1NC2(C(=O)Nc3c2ccc(Cl)c3C)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12
InChIInChI=1S/C22H26ClN3O3S/c1-11-14(23)8-7-13-18(11)24-21(29)22(13)17-16(15(25-22)9-10-30-2)19(27)26(20(17)28)12-5-3-4-6-12/h7-8,12,15-17,25H,3-6,9-10H2,1-2H3,(H,24,29)/t15?,16-,17+,22?/m1/s1
InChIKeyLYQARSBUUHENRK-IZCOPSDLSA-N
XLogP3.06
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,6aS)-6'-chloro-5-cyclopentyl-7'-methyl-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 (3aR,6aS)-6'-chloro-5-cyclopentyl-7'-methyl-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)-6'-chloro-5-cyclopentyl-7'-methyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 667212) is (3aR,6aS)-6'-chloro-5-cyclopentyl-7'-methyl-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)-6'-chloro-5-cyclopentyl-7'-methyl-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)-6'-chloro-5-cyclopentyl-7'-methyl-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)Nc3c2ccc(Cl)c3C)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12.
What is the InChIKey of (3aR,6aS)-6'-chloro-5-cyclopentyl-7'-methyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is LYQARSBUUHENRK-IZCOPSDLSA-N. The full InChI is InChI=1S/C22H26ClN3O3S/c1-11-14(23)8-7-13-18(11)24-21(29)22(13)17-16(15(25-22)9-10-30-2)19(27)26(20(17)28)12-5-3-4-6-12/h7-8,12,15-17,25H,3-6,9-10H2,1-2H3,(H,24,29)/t15?,16-,17+,22?/m1/s1.
What are the key properties of (3aR,6aS)-6'-chloro-5-cyclopentyl-7'-methyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(3aR,6aS)-6'-chloro-5-cyclopentyl-7'-methyl-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 447.99 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-6'-chloro-5-cyclopentyl-7'-methyl-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 667212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).