[4-[1-[(3,4-dihydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate

C28H23N3O7 — CID 4837499

About [4-[1-[(3,4-dihydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate

[4-[1-[(3,4-dihydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate (PubChem CID 4837499) has the molecular formula C28H23N3O7 and a molecular weight of 513.51 g/mol. Its IUPAC name is [4-[1-[(3,4-dihydroxyphenyl)methyl]-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-[1-[(3,4-dihydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
• PubChem CID: 4837499
• Molecular Formula: C28H23N3O7
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.15
• IUPAC Name: [4-[1-[(3,4-dihydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(N2C(=O)C3C(Cc4ccc(O)c(O)c4)NC4(C(=O)Nc5ccccc54)C3C2=O)cc1
• InChI: InChI=1S/C28H23N3O7/c1-14(32)38-17-9-7-16(8-10-17)31-25(35)23-20(12-15-6-11-21(33)22(34)13-15)30-28(24(23)26(31)36)18-4-2-3-5-19(18)29-27(28)37/h2-11,13,20,23-24,30,33-34H,12H2,1H3,(H,29,37)
• InChIKey: ISQZJESVIRGBDJ-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(3,4-dihydroxyphenyl)methyl]-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-[1-[(3,4-dihydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate (CID 4837499) is [4-[1-[(3,4-dihydroxyphenyl)methyl]-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-[1-[(3,4-dihydroxyphenyl)methyl]-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-[1-[(3,4-dihydroxyphenyl)methyl]-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)C3C(Cc4ccc(O)c(O)c4)NC4(C(=O)Nc5ccccc54)C3C2=O)cc1.

What is the InChIKey of [4-[1-[(3,4-dihydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate?

The InChIKey is ISQZJESVIRGBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O7/c1-14(32)38-17-9-7-16(8-10-17)31-25(35)23-20(12-15-6-11-21(33)22(34)13-15)30-28(24(23)26(31)36)18-4-2-3-5-19(18)29-27(28)37/h2-11,13,20,23-24,30,33-34H,12H2,1H3,(H,29,37).

What are the key properties of [4-[1-[(3,4-dihydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate?

[4-[1-[(3,4-dihydroxyphenyl)methyl]-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 513.51 g/mol, XLogP of 2.19, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[(3,4-dihydroxyphenyl)methyl]-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 4837499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).