[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

C28H23N3O5 — CID 6352868

IUPAC[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
SMILESCC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](Cc4ccccc4)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1
InChIInChI=1S/C28H23N3O5/c1-16(32)36-19-13-11-18(12-14-19)31-25(33)23-22(15-17-7-3-2-4-8-17)30-28(24(23)26(31)34)20-9-5-6-10-21(20)29-27(28)35/h2-14,22-24,30H,15H2,1H3,(H,29,35)/t22-,23-,24-,28-/m0/s1
InChIKeyWYQJUIYDCASQSO-TVQWTUMOSA-N
MW481.51 g/mol
LogP2.78
Rot. Bonds4

About [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

[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 (PubChem CID 6352868) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID6352868
Molecular FormulaC28H23N3O5
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Name[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
SMILESCC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](Cc4ccccc4)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1
InChIInChI=1S/C28H23N3O5/c1-16(32)36-19-13-11-18(12-14-19)31-25(33)23-22(15-17-7-3-2-4-8-17)30-28(24(23)26(31)34)20-9-5-6-10-21(20)29-27(28)35/h2-14,22-24,30H,15H2,1H3,(H,29,35)/t22-,23-,24-,28-/m0/s1
InChIKeyWYQJUIYDCASQSO-TVQWTUMOSA-N
XLogP2.78
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](Cc4ccccc4)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1.
What is the InChIKey of [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?
The InChIKey is WYQJUIYDCASQSO-TVQWTUMOSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-16(32)36-19-13-11-18(12-14-19)31-25(33)23-22(15-17-7-3-2-4-8-17)30-28(24(23)26(31)34)20-9-5-6-10-21(20)29-27(28)35/h2-14,22-24,30H,15H2,1H3,(H,29,35)/t22-,23-,24-,28-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 481.51 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 6352868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).