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

C29H24ClN3O5 — CID 124540301

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

methyl 2-[(1S,3S,3aS,6aS)-1-benzyl-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate (PubChem CID 124540301) has the molecular formula C29H24ClN3O5 and a molecular weight of 529.98 g/mol. Its IUPAC name is methyl 2-[(1S,3S,3aS,6aS)-1-benzyl-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[(1S,3S,3aS,6aS)-1-benzyl-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
• PubChem CID: 124540301
• Molecular Formula: C29H24ClN3O5
• Molecular Weight: 529.98 g/mol
• Exact Mass: 529.14
• IUPAC Name: methyl 2-[(1S,3S,3aS,6aS)-1-benzyl-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
• SMILES: COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@H]2C1=O
• InChI: InChI=1S/C29H24ClN3O5/c1-15-19(30)13-12-18-24(15)31-28(37)29(18)23-22(20(32-29)14-16-8-4-3-5-9-16)25(34)33(26(23)35)21-11-7-6-10-17(21)27(36)38-2/h3-13,20,22-23,32H,14H2,1-2H3,(H,31,37)/t20-,22+,23+,29+/m0/s1
• InChIKey: IOSRRQIAKBTPCU-LWXDNZILSA-N
• XLogP: 3.60
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.98
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3S,3aS,6aS)-1-benzyl-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate?

The IUPAC name of methyl 2-[(1S,3S,3aS,6aS)-1-benzyl-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate (CID 124540301) is methyl 2-[(1S,3S,3aS,6aS)-1-benzyl-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate.

What is the SMILES notation for methyl 2-[(1S,3S,3aS,6aS)-1-benzyl-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate?

The canonical SMILES for methyl 2-[(1S,3S,3aS,6aS)-1-benzyl-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate is COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@H]2C1=O.

What is the InChIKey of methyl 2-[(1S,3S,3aS,6aS)-1-benzyl-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate?

The InChIKey is IOSRRQIAKBTPCU-LWXDNZILSA-N. The full InChI is InChI=1S/C29H24ClN3O5/c1-15-19(30)13-12-18-24(15)31-28(37)29(18)23-22(20(32-29)14-16-8-4-3-5-9-16)25(34)33(26(23)35)21-11-7-6-10-17(21)27(36)38-2/h3-13,20,22-23,32H,14H2,1-2H3,(H,31,37)/t20-,22+,23+,29+/m0/s1.

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

methyl 2-[(1S,3S,3aS,6aS)-1-benzyl-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate has a molecular weight of 529.98 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,3S,3aS,6aS)-1-benzyl-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate is sourced from PubChem (CID 124540301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).