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

C25H26ClN3O3S — CID 162872632

IUPAC(1R,3S,3aS,6aS)-6'-chloro-7'-methyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)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)Nc3c2ccc(Cl)c3C)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C25H26ClN3O3S/c1-14-17(26)9-8-16-21(14)27-24(32)25(16)20-19(18(28-25)11-13-33-2)22(30)29(23(20)31)12-10-15-6-4-3-5-7-15/h3-9,18-20,28H,10-13H2,1-2H3,(H,27,32)/t18-,19-,20-,25-/m1/s1
InChIKeyOWTJMCQRZRBACN-KYCQWFEFSA-N
MW484.02 g/mol
LogP3.36
Rot. Bonds6

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

(1R,3S,3aS,6aS)-6'-chloro-7'-methyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 162872632) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is (1R,3S,3aS,6aS)-6'-chloro-7'-methyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3S,3aS,6aS)-6'-chloro-7'-methyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID162872632
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC Name(1R,3S,3aS,6aS)-6'-chloro-7'-methyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)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)Nc3c2ccc(Cl)c3C)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C25H26ClN3O3S/c1-14-17(26)9-8-16-21(14)27-24(32)25(16)20-19(18(28-25)11-13-33-2)22(30)29(23(20)31)12-10-15-6-4-3-5-7-15/h3-9,18-20,28H,10-13H2,1-2H3,(H,27,32)/t18-,19-,20-,25-/m1/s1
InChIKeyOWTJMCQRZRBACN-KYCQWFEFSA-N
XLogP3.36
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3S,3aS,6aS)-6'-chloro-7'-methyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione with MolForge

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Related Compounds

(1R,3S,3aR,6aS)-6',7'-dimethyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26883360
(1S,3R,3aR,6aS)-6',7'-dimethyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26883354
6'-chloro-1,7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4970230
(1S,3R,3aR,6aS)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26879899
(1R,3S,3aS,6aS)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 125344934
(1S,3S,3aR,6aR)-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 162876602
(1R,3R,3aR,6aS)-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40825112
(1S,3S,3aS,6aS)-6'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163081964
(1R,3S,3aR,6aS)-5'-methyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26883394
3-[6'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 4835657
2-(5-benzyl-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide
CID 4885908
3-[7'-methyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 4839765

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aS,6aS)-6'-chloro-7'-methyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1R,3S,3aS,6aS)-6'-chloro-7'-methyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 162872632) is (1R,3S,3aS,6aS)-6'-chloro-7'-methyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1R,3S,3aS,6aS)-6'-chloro-7'-methyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1R,3S,3aS,6aS)-6'-chloro-7'-methyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)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)Nc3c2ccc(Cl)c3C)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12.
What is the InChIKey of (1R,3S,3aS,6aS)-6'-chloro-7'-methyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is OWTJMCQRZRBACN-KYCQWFEFSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-14-17(26)9-8-16-21(14)27-24(32)25(16)20-19(18(28-25)11-13-33-2)22(30)29(23(20)31)12-10-15-6-4-3-5-7-15/h3-9,18-20,28H,10-13H2,1-2H3,(H,27,32)/t18-,19-,20-,25-/m1/s1.
What are the key properties of (1R,3S,3aS,6aS)-6'-chloro-7'-methyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1R,3S,3aS,6aS)-6'-chloro-7'-methyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 484.02 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aS,6aS)-6'-chloro-7'-methyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 162872632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).