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

C31H26N4O5 — CID 98170610

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

ethyl 4-[(1R,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate (PubChem CID 98170610) has the molecular formula C31H26N4O5 and a molecular weight of 534.57 g/mol. Its IUPAC name is ethyl 4-[(1R,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-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-[(1R,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
• PubChem CID: 98170610
• Molecular Formula: C31H26N4O5
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.19
• IUPAC Name: ethyl 4-[(1R,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-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](C2=O)[C@@]2(N[C@@H]3Cc3c[nH]c4ccccc34)C(=O)Nc3ccccc32)cc1
• InChI: InChI=1S/C31H26N4O5/c1-2-40-29(38)17-11-13-19(14-12-17)35-27(36)25-24(15-18-16-32-22-9-5-3-7-20(18)22)34-31(26(25)28(35)37)21-8-4-6-10-23(21)33-30(31)39/h3-14,16,24-26,32,34H,2,15H2,1H3,(H,33,39)/t24-,25-,26+,31-/m1/s1
• InChIKey: JCADTVNRVQLKOR-ZGQJUUMOSA-N
• XLogP: 3.51
• TPSA: 120.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	3.51
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-[(1R,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-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-[(1R,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate (CID 98170610) is ethyl 4-[(1R,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-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-[(1R,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-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-[(1R,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-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](C2=O)[C@@]2(N[C@@H]3Cc3c[nH]c4ccccc34)C(=O)Nc3ccccc32)cc1.

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

The InChIKey is JCADTVNRVQLKOR-ZGQJUUMOSA-N. The full InChI is InChI=1S/C31H26N4O5/c1-2-40-29(38)17-11-13-19(14-12-17)35-27(36)25-24(15-18-16-32-22-9-5-3-7-20(18)22)34-31(26(25)28(35)37)21-8-4-6-10-23(21)33-30(31)39/h3-14,16,24-26,32,34H,2,15H2,1H3,(H,33,39)/t24-,25-,26+,31-/m1/s1.

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

ethyl 4-[(1R,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-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 534.57 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-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 98170610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).