(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

C30H27N3O3 — CID 51505392

IUPAC(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
SMILESC=C(C)CN1C(=O)[C@@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccccc21
InChIInChI=1S/C30H27N3O3/c1-19(2)18-32-24-16-10-9-15-22(24)30(29(32)36)26-25(23(31-30)17-20-11-5-3-6-12-20)27(34)33(28(26)35)21-13-7-4-8-14-21/h3-16,23,25-26,31H,1,17-18H2,2H3/t23-,25+,26+,30+/m0/s1
InChIKeyLWGMZSXGBRSPCX-AUHTVUCRSA-N
MW477.56 g/mol
LogP3.82
Rot. Bonds5

About (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

(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 (PubChem CID 51505392) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51505392
Molecular FormulaC30H27N3O3
Molecular Weight477.56 g/mol
Exact Mass477.21
IUPAC Name(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
SMILESC=C(C)CN1C(=O)[C@@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccccc21
InChIInChI=1S/C30H27N3O3/c1-19(2)18-32-24-16-10-9-15-22(24)30(29(32)36)26-25(23(31-30)17-20-11-5-3-6-12-20)27(34)33(28(26)35)21-13-7-4-8-14-21/h3-16,23,25-26,31H,1,17-18H2,2H3/t23-,25+,26+,30+/m0/s1
InChIKeyLWGMZSXGBRSPCX-AUHTVUCRSA-N
XLogP3.82
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(1R,3R,3aS,6aR)-1-benzyl-5-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 99983569
(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
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
(1S,3R,3aR,6aS)-1,5-dibenzyl-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 98067068
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
[4-[(1S,3R,3aR,6aR)-1-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
CID 6352868
methyl 2-[(1S,3R,3aR,6aR)-1-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
CID 6352835
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)CN1C(=O)[C@@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccccc21.
What is the InChIKey of (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?
The InChIKey is LWGMZSXGBRSPCX-AUHTVUCRSA-N. The full InChI is InChI=1S/C30H27N3O3/c1-19(2)18-32-24-16-10-9-15-22(24)30(29(32)36)26-25(23(31-30)17-20-11-5-3-6-12-20)27(34)33(28(26)35)21-13-7-4-8-14-21/h3-16,23,25-26,31H,1,17-18H2,2H3/t23-,25+,26+,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 477.56 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51505392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).