2-(2,4-dichlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione

C29H20Cl2N4O3 — CID 73403038

About 2-(2,4-dichlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione

2-(2,4-dichlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione (PubChem CID 73403038) has the molecular formula C29H20Cl2N4O3 and a molecular weight of 543.41 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
• PubChem CID: 73403038
• Molecular Formula: C29H20Cl2N4O3
• Molecular Weight: 543.41 g/mol
• Exact Mass: 542.09
• IUPAC Name: 2-(2,4-dichlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
• SMILES: O=C1C2C3CCCN3C3(c4ccccc4-n4c3nc3ccccc3c4=O)C2C(=O)N1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H20Cl2N4O3/c30-15-11-12-21(18(31)14-15)34-26(37)23-22-10-5-13-33(22)29(24(23)27(34)38)17-7-2-4-9-20(17)35-25(36)16-6-1-3-8-19(16)32-28(29)35/h1-4,6-9,11-12,14,22-24H,5,10,13H2
• InChIKey: LACKUSYFZIZRCA-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 75.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.41
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
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 2-(2,4-dichlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione?

The IUPAC name of 2-(2,4-dichlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione (CID 73403038) is 2-(2,4-dichlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione.

What is the SMILES notation for 2-(2,4-dichlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione?

The canonical SMILES for 2-(2,4-dichlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione is O=C1C2C3CCCN3C3(c4ccccc4-n4c3nc3ccccc3c4=O)C2C(=O)N1c1ccc(Cl)cc1Cl.

What is the InChIKey of 2-(2,4-dichlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione?

The InChIKey is LACKUSYFZIZRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2N4O3/c30-15-11-12-21(18(31)14-15)34-26(37)23-22-10-5-13-33(22)29(24(23)27(34)38)17-7-2-4-9-20(17)35-25(36)16-6-1-3-8-19(16)32-28(29)35/h1-4,6-9,11-12,14,22-24H,5,10,13H2.

What are the key properties of 2-(2,4-dichlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione?

2-(2,4-dichlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione has a molecular weight of 543.41 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione is sourced from PubChem (CID 73403038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).