(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(3,5-dichlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione

C30H19BrCl2N2O4 — CID 100865839

About (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(3,5-dichlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione

(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(3,5-dichlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (PubChem CID 100865839) has the molecular formula C30H19BrCl2N2O4 and a molecular weight of 622.30 g/mol. Its IUPAC name is (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(3,5-dichlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione.

Molecular Properties

• Compound Name: (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(3,5-dichlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
• PubChem CID: 100865839
• Molecular Formula: C30H19BrCl2N2O4
• Molecular Weight: 622.30 g/mol
• Exact Mass: 619.99
• IUPAC Name: (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(3,5-dichlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
• SMILES: O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1
• InChI: InChI=1S/C30H19BrCl2N2O4/c31-19-8-6-17(7-9-19)28(37)26-25-24(29(38)35(30(25)39)22-14-20(32)13-21(33)15-22)23-12-18(10-11-34(23)26)27(36)16-4-2-1-3-5-16/h1-15,23-26H/t23-,24+,25-,26+/m1/s1
• InChIKey: YDJOWIQXOSTFFE-ZJSPYRCASA-N
• XLogP: 6.13
• TPSA: 74.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.30
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(3,5-dichlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The IUPAC name of (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(3,5-dichlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (CID 100865839) is (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(3,5-dichlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione.

What is the SMILES notation for (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(3,5-dichlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The canonical SMILES for (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(3,5-dichlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1.

What is the InChIKey of (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(3,5-dichlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The InChIKey is YDJOWIQXOSTFFE-ZJSPYRCASA-N. The full InChI is InChI=1S/C30H19BrCl2N2O4/c31-19-8-6-17(7-9-19)28(37)26-25-24(29(38)35(30(25)39)22-14-20(32)13-21(33)15-22)23-12-18(10-11-34(23)26)27(36)16-4-2-1-3-5-16/h1-15,23-26H/t23-,24+,25-,26+/m1/s1.

What are the key properties of (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(3,5-dichlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(3,5-dichlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione has a molecular weight of 622.30 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(3,5-dichlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is sourced from PubChem (CID 100865839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).