(3S,3aR,6aR)-1'-benzyl-5-phenyl-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

C26H19N3O3S — CID 132850755

IUPAC(3S,3aR,6aR)-1'-benzyl-5-phenyl-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
SMILESO=C1[C@@H]2C(=S)N[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C26H19N3O3S/c30-23-20-21(24(31)29(23)17-11-5-2-6-12-17)26(27-22(20)33)18-13-7-8-14-19(18)28(25(26)32)15-16-9-3-1-4-10-16/h1-14,20-21H,15H2,(H,27,33)/t20-,21-,26+/m0/s1
InChIKeyVMRJLPXIHZTEPV-ISJBWFOZSA-N
MW453.52 g/mol
LogP3.17
Rot. Bonds3

About (3S,3aR,6aR)-1'-benzyl-5-phenyl-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

(3S,3aR,6aR)-1'-benzyl-5-phenyl-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 132850755) has the molecular formula C26H19N3O3S and a molecular weight of 453.52 g/mol. Its IUPAC name is (3S,3aR,6aR)-1'-benzyl-5-phenyl-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

Molecular Properties

Compound Name(3S,3aR,6aR)-1'-benzyl-5-phenyl-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
PubChem CID132850755
Molecular FormulaC26H19N3O3S
Molecular Weight453.52 g/mol
Exact Mass453.11
IUPAC Name(3S,3aR,6aR)-1'-benzyl-5-phenyl-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
SMILESO=C1[C@@H]2C(=S)N[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C26H19N3O3S/c30-23-20-21(24(31)29(23)17-11-5-2-6-12-17)26(27-22(20)33)18-13-7-8-14-19(18)28(25(26)32)15-16-9-3-1-4-10-16/h1-14,20-21H,15H2,(H,27,33)/t20-,21-,26+/m0/s1
InChIKeyVMRJLPXIHZTEPV-ISJBWFOZSA-N
XLogP3.17
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aR,6aR)-1'-benzyl-5-(4-fluorophenyl)-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 132850756
(1S,3R,3aR,6aR)-5-(4-chlorophenyl)-1'-[(4-fluorophenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 92538371
1'-benzyl-1-ethyl-5-naphthalen-1-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 3569950
(1R,3R,3aR,6aS)-1'-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 6558616
(1S,3S,3aS,6aS)-1-benzyl-1'-(2-methylprop-2-enyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 51505392
(7R)-1'-benzyl-4-(4-fluorophenyl)spiro[4,8,9-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-2',3,5,10-tetrone
CID 132505467
(3aS,4S,8aS,8bS)-1'-benzyl-2-(4-chlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 124771144
1-benzyl-3,3-dimethylindole-2-thione
CID 848846
2'-benzylspiro[2H-isoindole-3,4'-3a,8b-dihydroindeno[1,2-c]pyrrole]-1,1',3'-trione
CID 142745047
(3'R,4'S,5'S)-1-benzyl-3'-(4-chlorophenyl)-4'-nitro-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
CID 102432889
(1R,3aR,9bS)-8-methoxy-1'-phenyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
CID 146161901
(1R,3R,3aR,6aS)-5-benzyl-1'-[(3,4-dichlorophenyl)methyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 6558757

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-1'-benzyl-5-phenyl-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The IUPAC name of (3S,3aR,6aR)-1'-benzyl-5-phenyl-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 132850755) is (3S,3aR,6aR)-1'-benzyl-5-phenyl-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.
What is the SMILES notation for (3S,3aR,6aR)-1'-benzyl-5-phenyl-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The canonical SMILES for (3S,3aR,6aR)-1'-benzyl-5-phenyl-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is O=C1[C@@H]2C(=S)N[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (3S,3aR,6aR)-1'-benzyl-5-phenyl-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The InChIKey is VMRJLPXIHZTEPV-ISJBWFOZSA-N. The full InChI is InChI=1S/C26H19N3O3S/c30-23-20-21(24(31)29(23)17-11-5-2-6-12-17)26(27-22(20)33)18-13-7-8-14-19(18)28(25(26)32)15-16-9-3-1-4-10-16/h1-14,20-21H,15H2,(H,27,33)/t20-,21-,26+/m0/s1.
What are the key properties of (3S,3aR,6aR)-1'-benzyl-5-phenyl-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
(3S,3aR,6aR)-1'-benzyl-5-phenyl-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 453.52 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-1'-benzyl-5-phenyl-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 132850755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).