(3aS,4S,8aR,8bR)-2-(2-bromophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione

C29H21BrN4O3 — CID 98217152

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

(3aS,4S,8aR,8bR)-2-(2-bromophenyl)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 98217152) has the molecular formula C29H21BrN4O3 and a molecular weight of 553.42 g/mol. Its IUPAC name is (3aS,4S,8aR,8bR)-2-(2-bromophenyl)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: (3aS,4S,8aR,8bR)-2-(2-bromophenyl)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: 98217152
• Molecular Formula: C29H21BrN4O3
• Molecular Weight: 553.42 g/mol
• Exact Mass: 552.08
• IUPAC Name: (3aS,4S,8aR,8bR)-2-(2-bromophenyl)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=C1[C@H]2[C@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1ccccc1Br
• InChI: InChI=1S/C29H21BrN4O3/c30-18-10-3-6-13-21(18)33-26(36)23-22-14-7-15-32(22)29(24(23)27(33)37)17-9-2-5-12-20(17)34-25(35)16-8-1-4-11-19(16)31-28(29)34/h1-6,8-13,22-24H,7,14-15H2/t22-,23+,24-,29-/m1/s1
• InChIKey: FAWWRWIMNMAXFV-CDLOMYRSSA-N
• XLogP: 3.99
• TPSA: 75.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.42
LogP ≤ 5	3.99
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 (3aS,4S,8aR,8bR)-2-(2-bromophenyl)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 (3aS,4S,8aR,8bR)-2-(2-bromophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione (CID 98217152) is (3aS,4S,8aR,8bR)-2-(2-bromophenyl)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 (3aS,4S,8aR,8bR)-2-(2-bromophenyl)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 (3aS,4S,8aR,8bR)-2-(2-bromophenyl)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=C1[C@H]2[C@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1ccccc1Br.

What is the InChIKey of (3aS,4S,8aR,8bR)-2-(2-bromophenyl)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 FAWWRWIMNMAXFV-CDLOMYRSSA-N. The full InChI is InChI=1S/C29H21BrN4O3/c30-18-10-3-6-13-21(18)33-26(36)23-22-14-7-15-32(22)29(24(23)27(33)37)17-9-2-5-12-20(17)34-25(35)16-8-1-4-11-19(16)31-28(29)34/h1-6,8-13,22-24H,7,14-15H2/t22-,23+,24-,29-/m1/s1.

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

(3aS,4S,8aR,8bR)-2-(2-bromophenyl)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 553.42 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,8aR,8bR)-2-(2-bromophenyl)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 98217152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).