5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C32H29ClN4O5 — CID 44663882

About 5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 44663882) has the molecular formula C32H29ClN4O5 and a molecular weight of 585.06 g/mol. Its IUPAC name is 5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: 5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 44663882
• Molecular Formula: C32H29ClN4O5
• Molecular Weight: 585.06 g/mol
• Exact Mass: 584.18
• IUPAC Name: 5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: COc1ccc(CCN2C(=O)C3C(Cc4c[nH]c5ccccc45)NC4(C(=O)Nc5ccc(Cl)cc54)C3C2=O)cc1OC
• InChI: InChI=1S/C32H29ClN4O5/c1-41-25-10-7-17(13-26(25)42-2)11-12-37-29(38)27-24(14-18-16-34-22-6-4-3-5-20(18)22)36-32(28(27)30(37)39)21-15-19(33)8-9-23(21)35-31(32)40/h3-10,13,15-16,24,27-28,34,36H,11-12,14H2,1-2H3,(H,35,40)
• InChIKey: QBBOEJJIFLLBIH-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 112.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.06
LogP ≤ 5	4.04
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 5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of 5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 44663882) is 5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

What is the SMILES notation for 5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for 5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is COc1ccc(CCN2C(=O)C3C(Cc4c[nH]c5ccccc45)NC4(C(=O)Nc5ccc(Cl)cc54)C3C2=O)cc1OC.

What is the InChIKey of 5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The InChIKey is QBBOEJJIFLLBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4O5/c1-41-25-10-7-17(13-26(25)42-2)11-12-37-29(38)27-24(14-18-16-34-22-6-4-3-5-20(18)22)36-32(28(27)30(37)39)21-15-19(33)8-9-23(21)35-31(32)40/h3-10,13,15-16,24,27-28,34,36H,11-12,14H2,1-2H3,(H,35,40).

What are the key properties of 5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 585.06 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 44663882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).