(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

C26H18FN3O3S — CID 132850756

IUPAC(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
SMILESO=C1[C@@H]2C(=S)N[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C26H18FN3O3S/c27-16-10-12-17(13-11-16)30-23(31)20-21(24(30)32)26(28-22(20)34)18-8-4-5-9-19(18)29(25(26)33)14-15-6-2-1-3-7-15/h1-13,20-21H,14H2,(H,28,34)/t20-,21-,26+/m0/s1
InChIKeyISUMOELQDRWVAQ-ISJBWFOZSA-N
MW471.51 g/mol
LogP3.30
Rot. Bonds3

About (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

(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 (PubChem CID 132850756) has the molecular formula C26H18FN3O3S and a molecular weight of 471.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID132850756
Molecular FormulaC26H18FN3O3S
Molecular Weight471.51 g/mol
Exact Mass471.11
IUPAC Name(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
SMILESO=C1[C@@H]2C(=S)N[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C26H18FN3O3S/c27-16-10-12-17(13-11-16)30-23(31)20-21(24(30)32)26(28-22(20)34)18-8-4-5-9-19(18)29(25(26)33)14-15-6-2-1-3-7-15/h1-13,20-21H,14H2,(H,28,34)/t20-,21-,26+/m0/s1
InChIKeyISUMOELQDRWVAQ-ISJBWFOZSA-N
XLogP3.30
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.30
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-phenyl-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 132850755
(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
(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
(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
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
(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
CID 102201268
CID 102201268
(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
(2S,5S)-1'-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 42586587
3-(4-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-1,1-dioxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 20927156
1-benzyl-3,3-dimethylindole-2-thione
CID 848846
1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(3-methylbut-2-enyl)indol-2-one
CID 132512055

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@H]2C(=S)N[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (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?
The InChIKey is ISUMOELQDRWVAQ-ISJBWFOZSA-N. The full InChI is InChI=1S/C26H18FN3O3S/c27-16-10-12-17(13-11-16)30-23(31)20-21(24(30)32)26(28-22(20)34)18-8-4-5-9-19(18)29(25(26)33)14-15-6-2-1-3-7-15/h1-13,20-21H,14H2,(H,28,34)/t20-,21-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 471.51 g/mol, XLogP of 3.30, 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-(4-fluorophenyl)-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 132850756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).