(1S,3R,3aR,6aS)-1'-(2-methylprop-2-enyl)-1-(2-methylsulfanylethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

C26H27N3O3S — CID 42554498

IUPAC(1S,3R,3aR,6aS)-1'-(2-methylprop-2-enyl)-1-(2-methylsulfanylethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
SMILESC=C(C)CN1C(=O)[C@]2(N[C@@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21
InChIInChI=1S/C26H27N3O3S/c1-16(2)15-28-20-12-8-7-11-18(20)26(25(28)32)22-21(19(27-26)13-14-33-3)23(30)29(24(22)31)17-9-5-4-6-10-17/h4-12,19,21-22,27H,1,13-15H2,2-3H3/t19-,21+,22-,26-/m0/s1
InChIKeyGTAAQHYWQCKRKT-IYCJUYGXSA-N
MW461.59 g/mol
LogP3.34
Rot. Bonds6

About (1S,3R,3aR,6aS)-1'-(2-methylprop-2-enyl)-1-(2-methylsulfanylethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

(1S,3R,3aR,6aS)-1'-(2-methylprop-2-enyl)-1-(2-methylsulfanylethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 42554498) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-1'-(2-methylprop-2-enyl)-1-(2-methylsulfanylethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3R,3aR,6aS)-1'-(2-methylprop-2-enyl)-1-(2-methylsulfanylethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
PubChem CID42554498
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name(1S,3R,3aR,6aS)-1'-(2-methylprop-2-enyl)-1-(2-methylsulfanylethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
SMILESC=C(C)CN1C(=O)[C@]2(N[C@@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21
InChIInChI=1S/C26H27N3O3S/c1-16(2)15-28-20-12-8-7-11-18(20)26(25(28)32)22-21(19(27-26)13-14-33-3)23(30)29(24(22)31)17-9-5-4-6-10-17/h4-12,19,21-22,27H,1,13-15H2,2-3H3/t19-,21+,22-,26-/m0/s1
InChIKeyGTAAQHYWQCKRKT-IYCJUYGXSA-N
XLogP3.34
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3R,3aR,6aS)-1'-(2-methylprop-2-enyl)-1-(2-methylsulfanylethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione with MolForge

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Related Compounds

(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
ethyl 2-[1-(2-methylsulfanylethyl)-2',4,6-trioxo-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]acetate
CID 4916569
(1S,3R,3aS,6aR)-1-(2-methylsulfanylethyl)-1'-(2-morpholin-4-yl-2-oxoethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 124783850
(1R,3R,3aR,6aR)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 98398984
(1S,3R,3aR,6aS)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 42554504
(1R,3R,3aR,6aS)-5-(4-chlorophenyl)-1'-(3-chloropropyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 51538211
N-[4-[(1S,3R,3aS,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-5-yl]phenyl]acetamide
CID 124767250
(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
(1R,3S,3aR,6aS)-1'-[(2-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 11947454
(1S,3S,3aR,6aS)-5-methyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 11896946
2-[5-benzyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide
CID 3384950
(1S,3R,3aS,6aR)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 124835718

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aS)-1'-(2-methylprop-2-enyl)-1-(2-methylsulfanylethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The IUPAC name of (1S,3R,3aR,6aS)-1'-(2-methylprop-2-enyl)-1-(2-methylsulfanylethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 42554498) is (1S,3R,3aR,6aS)-1'-(2-methylprop-2-enyl)-1-(2-methylsulfanylethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.
What is the SMILES notation for (1S,3R,3aR,6aS)-1'-(2-methylprop-2-enyl)-1-(2-methylsulfanylethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The canonical SMILES for (1S,3R,3aR,6aS)-1'-(2-methylprop-2-enyl)-1-(2-methylsulfanylethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is C=C(C)CN1C(=O)[C@]2(N[C@@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21.
What is the InChIKey of (1S,3R,3aR,6aS)-1'-(2-methylprop-2-enyl)-1-(2-methylsulfanylethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The InChIKey is GTAAQHYWQCKRKT-IYCJUYGXSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-16(2)15-28-20-12-8-7-11-18(20)26(25(28)32)22-21(19(27-26)13-14-33-3)23(30)29(24(22)31)17-9-5-4-6-10-17/h4-12,19,21-22,27H,1,13-15H2,2-3H3/t19-,21+,22-,26-/m0/s1.
What are the key properties of (1S,3R,3aR,6aS)-1'-(2-methylprop-2-enyl)-1-(2-methylsulfanylethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
(1S,3R,3aR,6aS)-1'-(2-methylprop-2-enyl)-1-(2-methylsulfanylethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 461.59 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aR,6aS)-1'-(2-methylprop-2-enyl)-1-(2-methylsulfanylethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 42554498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).