5-(4-acetylphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione

C32H28N4O4 — CID 73399465

About 5-(4-acetylphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione

5-(4-acetylphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (PubChem CID 73399465) has the molecular formula C32H28N4O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione.

Molecular Properties

• Compound Name: 5-(4-acetylphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
• PubChem CID: 73399465
• Molecular Formula: C32H28N4O4
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.21
• IUPAC Name: 5-(4-acetylphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
• SMILES: CC(=O)c1ccc(N2C(=O)C3C(CC(C)C)NC4(c5ccccc5-n5c4nc4ccccc4c5=O)C3C2=O)cc1
• InChI: InChI=1S/C32H28N4O4/c1-17(2)16-24-26-27(30(40)35(29(26)39)20-14-12-19(13-15-20)18(3)37)32(34-24)22-9-5-7-11-25(22)36-28(38)21-8-4-6-10-23(21)33-31(32)36/h4-15,17,24,26-27,34H,16H2,1-3H3
• InChIKey: WYTBNTYMOWVVMI-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
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 5-(4-acetylphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

The IUPAC name of 5-(4-acetylphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (CID 73399465) is 5-(4-acetylphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione.

What is the SMILES notation for 5-(4-acetylphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

The canonical SMILES for 5-(4-acetylphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione is CC(=O)c1ccc(N2C(=O)C3C(CC(C)C)NC4(c5ccccc5-n5c4nc4ccccc4c5=O)C3C2=O)cc1.

What is the InChIKey of 5-(4-acetylphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

The InChIKey is WYTBNTYMOWVVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O4/c1-17(2)16-24-26-27(30(40)35(29(26)39)20-14-12-19(13-15-20)18(3)37)32(34-24)22-9-5-7-11-25(22)36-28(38)21-8-4-6-10-23(21)33-31(32)36/h4-15,17,24,26-27,34H,16H2,1-3H3.

What are the key properties of 5-(4-acetylphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

5-(4-acetylphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione has a molecular weight of 532.60 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-acetylphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione is sourced from PubChem (CID 73399465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).