(1S,3S,3aR,6aS)-1-(2-ethylsulfanylethyl)-5-(4-methylphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C24H25N3O3S — CID 99804689

IUPAC(1S,3S,3aR,6aS)-1-(2-ethylsulfanylethyl)-5-(4-methylphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCCSCC[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12
InChIInChI=1S/C24H25N3O3S/c1-3-31-13-12-18-19-20(22(29)27(21(19)28)15-10-8-14(2)9-11-15)24(26-18)16-6-4-5-7-17(16)25-23(24)30/h4-11,18-20,26H,3,12-13H2,1-2H3,(H,25,30)/t18-,19+,20-,24+/m0/s1
InChIKeyFCRPAYVNXXXNRJ-CMCWBKRRSA-N
MW435.55 g/mol
LogP3.06
Rot. Bonds5

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

(1S,3S,3aR,6aS)-1-(2-ethylsulfanylethyl)-5-(4-methylphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 99804689) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is (1S,3S,3aR,6aS)-1-(2-ethylsulfanylethyl)-5-(4-methylphenyl)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-ethylsulfanylethyl)-5-(4-methylphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID99804689
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name(1S,3S,3aR,6aS)-1-(2-ethylsulfanylethyl)-5-(4-methylphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCCSCC[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12
InChIInChI=1S/C24H25N3O3S/c1-3-31-13-12-18-19-20(22(29)27(21(19)28)15-10-8-14(2)9-11-15)24(26-18)16-6-4-5-7-17(16)25-23(24)30/h4-11,18-20,26H,3,12-13H2,1-2H3,(H,25,30)/t18-,19+,20-,24+/m0/s1
InChIKeyFCRPAYVNXXXNRJ-CMCWBKRRSA-N
XLogP3.06
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,3aR,6aR)-1-(2-methylsulfanylethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 6352382
5-(4-butylphenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4836280
(1S,3S,3aS,6aS)-1-methyl-5-(4-methylphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7506233
(1S,3R,3aR,6aR)-5-(2,4-dimethylphenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 6352648
5-(3-chloro-4-fluorophenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4892015
5-(2-fluorophenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4886964
3-[(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 6585442
3-[(1S,3S,3aS,6aS)-5-(4-bromophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 163032275
5-(2,4-dichlorophenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4894431
(1S,3R,3aR,6aR)-1-(2-methylsulfanylethyl)-5-[2-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 6354368
(1S,3R,3aS,6aS)-5-tert-butyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7642278
(1R,3R,3aR,6aS)-5-(2-methyl-5-nitrophenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40911119

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aS)-1-(2-ethylsulfanylethyl)-5-(4-methylphenyl)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-ethylsulfanylethyl)-5-(4-methylphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 99804689) is (1S,3S,3aR,6aS)-1-(2-ethylsulfanylethyl)-5-(4-methylphenyl)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-ethylsulfanylethyl)-5-(4-methylphenyl)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-ethylsulfanylethyl)-5-(4-methylphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CCSCC[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12.
What is the InChIKey of (1S,3S,3aR,6aS)-1-(2-ethylsulfanylethyl)-5-(4-methylphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is FCRPAYVNXXXNRJ-CMCWBKRRSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-3-31-13-12-18-19-20(22(29)27(21(19)28)15-10-8-14(2)9-11-15)24(26-18)16-6-4-5-7-17(16)25-23(24)30/h4-11,18-20,26H,3,12-13H2,1-2H3,(H,25,30)/t18-,19+,20-,24+/m0/s1.
What are the key properties of (1S,3S,3aR,6aS)-1-(2-ethylsulfanylethyl)-5-(4-methylphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3S,3aR,6aS)-1-(2-ethylsulfanylethyl)-5-(4-methylphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 435.55 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,6aS)-1-(2-ethylsulfanylethyl)-5-(4-methylphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 99804689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).