2-[(1S,3R,3aS,6aS)-5-benzyl-1-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide

C31H30N4O4 — CID 27043571

IUPAC2-[(1S,3R,3aS,6aS)-5-benzyl-1-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide
SMILESCC[C@@H]1N[C@]2(C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C31H30N4O4/c1-3-23-26-27(29(38)35(28(26)37)17-20-9-5-4-6-10-20)31(33-23)22-11-7-8-12-24(22)34(30(31)39)18-25(36)32-21-15-13-19(2)14-16-21/h4-16,23,26-27,33H,3,17-18H2,1-2H3,(H,32,36)/t23-,26+,27+,31-/m0/s1
InChIKeyKBPBHDALSNSSSR-LCQFUSIPSA-N
MW522.61 g/mol
LogP3.36
Rot. Bonds6

About 2-[(1S,3R,3aS,6aS)-5-benzyl-1-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide

2-[(1S,3R,3aS,6aS)-5-benzyl-1-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide (PubChem CID 27043571) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is 2-[(1S,3R,3aS,6aS)-5-benzyl-1-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1S,3R,3aS,6aS)-5-benzyl-1-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide
PubChem CID27043571
Molecular FormulaC31H30N4O4
Molecular Weight522.61 g/mol
Exact Mass522.23
IUPAC Name2-[(1S,3R,3aS,6aS)-5-benzyl-1-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide
SMILESCC[C@@H]1N[C@]2(C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C31H30N4O4/c1-3-23-26-27(29(38)35(28(26)37)17-20-9-5-4-6-10-20)31(33-23)22-11-7-8-12-24(22)34(30(31)39)18-25(36)32-21-15-13-19(2)14-16-21/h4-16,23,26-27,33H,3,17-18H2,1-2H3,(H,32,36)/t23-,26+,27+,31-/m0/s1
InChIKeyKBPBHDALSNSSSR-LCQFUSIPSA-N
XLogP3.36
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,3aS,6aS)-5-benzyl-1-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide with MolForge

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Related Compounds

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
2-[(1R,3R,3aS,6aS)-5-(4-bromophenyl)-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide
CID 98418550
2-[(1S,3S,3aR,6aS)-5-benzyl-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N,N-diethylacetamide
CID 42583203
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
(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
N-[4-[(1S,3R,3aS,6aS)-1-ethyl-1'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-5-yl]phenyl]acetamide
CID 26517721
(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
(1S,3R,3aS,6aR)-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 124823335
2-[(3R)-3-hydroxy-3-(4-methylphenyl)-2-oxoindol-1-yl]-N-(4-methylphenyl)acetamide
CID 95095302
(1S,3R,3aR,6aS)-5-benzyl-1-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 7235983
(1R,3R,3aS,6aR)-5-benzyl-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 99984689
(1S,3R,3aS,6aR)-5-benzyl-1-(2-methylsulfanylethyl)-1'-(naphthalen-1-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 124783759

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,3aS,6aS)-5-benzyl-1-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(1S,3R,3aS,6aS)-5-benzyl-1-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide (CID 27043571) is 2-[(1S,3R,3aS,6aS)-5-benzyl-1-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(1S,3R,3aS,6aS)-5-benzyl-1-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(1S,3R,3aS,6aS)-5-benzyl-1-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide is CC[C@@H]1N[C@]2(C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12.
What is the InChIKey of 2-[(1S,3R,3aS,6aS)-5-benzyl-1-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is KBPBHDALSNSSSR-LCQFUSIPSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-3-23-26-27(29(38)35(28(26)37)17-20-9-5-4-6-10-20)31(33-23)22-11-7-8-12-24(22)34(30(31)39)18-25(36)32-21-15-13-19(2)14-16-21/h4-16,23,26-27,33H,3,17-18H2,1-2H3,(H,32,36)/t23-,26+,27+,31-/m0/s1.
What are the key properties of 2-[(1S,3R,3aS,6aS)-5-benzyl-1-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide?
2-[(1S,3R,3aS,6aS)-5-benzyl-1-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 522.61 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,3aS,6aS)-5-benzyl-1-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 27043571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).