[4-[(1S,3R,3aS,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate

C29H24ClN3O7 — CID 98222427

About [4-[(1S,3R,3aS,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate

[4-[(1S,3R,3aS,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate (PubChem CID 98222427) has the molecular formula C29H24ClN3O7 and a molecular weight of 561.98 g/mol. Its IUPAC name is [4-[(1S,3R,3aS,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-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-[(1S,3R,3aS,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
• PubChem CID: 98222427
• Molecular Formula: C29H24ClN3O7
• Molecular Weight: 561.98 g/mol
• Exact Mass: 561.13
• IUPAC Name: [4-[(1S,3R,3aS,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-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)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@H]3C2=O)cc1
• InChI: InChI=1S/C29H24ClN3O7/c1-13-9-18-25(19(30)10-13)31-28(39)29(18)24-23(20(32-29)11-15-3-8-21(35)22(36)12-15)26(37)33(27(24)38)16-4-6-17(7-5-16)40-14(2)34/h3-10,12,20,23-24,32,35-36H,11H2,1-2H3,(H,31,39)/t20-,23+,24+,29-/m0/s1
• InChIKey: QCWJBNRDIMBYET-BJWNKAMFSA-N
• XLogP: 3.15
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.98
LogP ≤ 5	3.15
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-[(1S,3R,3aS,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-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-[(1S,3R,3aS,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate (CID 98222427) is [4-[(1S,3R,3aS,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-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-[(1S,3R,3aS,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-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-[(1S,3R,3aS,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-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)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@H]3C2=O)cc1.

What is the InChIKey of [4-[(1S,3R,3aS,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-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 QCWJBNRDIMBYET-BJWNKAMFSA-N. The full InChI is InChI=1S/C29H24ClN3O7/c1-13-9-18-25(19(30)10-13)31-28(39)29(18)24-23(20(32-29)11-15-3-8-21(35)22(36)12-15)26(37)33(27(24)38)16-4-6-17(7-5-16)40-14(2)34/h3-10,12,20,23-24,32,35-36H,11H2,1-2H3,(H,31,39)/t20-,23+,24+,29-/m0/s1.

What are the key properties of [4-[(1S,3R,3aS,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate?

[4-[(1S,3R,3aS,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-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 561.98 g/mol, XLogP of 3.15, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S,3R,3aS,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-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 98222427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).