3-[5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

C24H21ClN4O6 — CID 4839209

About 3-[5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

3-[5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (PubChem CID 4839209) has the molecular formula C24H21ClN4O6 and a molecular weight of 496.91 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide.

Molecular Properties

• Compound Name: 3-[5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
• PubChem CID: 4839209
• Molecular Formula: C24H21ClN4O6
• Molecular Weight: 496.91 g/mol
• Exact Mass: 496.11
• IUPAC Name: 3-[5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
• SMILES: NC(=O)CCC1NC2(C(=O)Nc3ccc(Cl)cc32)C2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)C12
• InChI: InChI=1S/C24H21ClN4O6/c25-12-2-3-14-13(8-12)24(23(33)27-14)20-19(15(28-24)4-6-18(26)30)21(31)29(22(20)32)9-11-1-5-16-17(7-11)35-10-34-16/h1-3,5,7-8,15,19-20,28H,4,6,9-10H2,(H2,26,30)(H,27,33)
• InChIKey: JRYQNWMJLSPOCK-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.91
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?

The IUPAC name of 3-[5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (CID 4839209) is 3-[5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide.

What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?

The canonical SMILES for 3-[5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is NC(=O)CCC1NC2(C(=O)Nc3ccc(Cl)cc32)C2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)C12.

What is the InChIKey of 3-[5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?

The InChIKey is JRYQNWMJLSPOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O6/c25-12-2-3-14-13(8-12)24(23(33)27-14)20-19(15(28-24)4-6-18(26)30)21(31)29(22(20)32)9-11-1-5-16-17(7-11)35-10-34-16/h1-3,5,7-8,15,19-20,28H,4,6,9-10H2,(H2,26,30)(H,27,33).

What are the key properties of 3-[5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?

3-[5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide has a molecular weight of 496.91 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is sourced from PubChem (CID 4839209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).