ethyl 4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate

C33H30N4O5 — CID 98170557

About ethyl 4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate

ethyl 4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate (PubChem CID 98170557) has the molecular formula C33H30N4O5 and a molecular weight of 562.63 g/mol. Its IUPAC name is ethyl 4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
• PubChem CID: 98170557
• Molecular Formula: C33H30N4O5
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.22
• IUPAC Name: ethyl 4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C33H30N4O5/c1-4-42-31(40)19-10-12-21(13-11-19)37-29(38)26-25(15-20-16-34-24-8-6-5-7-22(20)24)36-33(27(26)30(37)39)23-14-9-17(2)18(3)28(23)35-32(33)41/h5-14,16,25-27,34,36H,4,15H2,1-3H3,(H,35,41)/t25-,26+,27-,33-/m0/s1
• InChIKey: CXZLLWJRNCACGI-IZPIQJOWSA-N
• XLogP: 4.13
• TPSA: 120.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
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 ethyl 4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate?

The IUPAC name of ethyl 4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate (CID 98170557) is ethyl 4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-6',7'-dimethyl-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 ethyl 4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate?

The canonical SMILES for ethyl 4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1.

What is the InChIKey of ethyl 4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate?

The InChIKey is CXZLLWJRNCACGI-IZPIQJOWSA-N. The full InChI is InChI=1S/C33H30N4O5/c1-4-42-31(40)19-10-12-21(13-11-19)37-29(38)26-25(15-20-16-34-24-8-6-5-7-22(20)24)36-33(27(26)30(37)39)23-14-9-17(2)18(3)28(23)35-32(33)41/h5-14,16,25-27,34,36H,4,15H2,1-3H3,(H,35,41)/t25-,26+,27-,33-/m0/s1.

What are the key properties of ethyl 4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate?

ethyl 4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-6',7'-dimethyl-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 562.63 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-6',7'-dimethyl-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 98170557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).