(1S,2R,3aS)-1-benzoyl-7-bromo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C32H21BrN2O3 — CID 100824444

About (1S,2R,3aS)-1-benzoyl-7-bromo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2R,3aS)-1-benzoyl-7-bromo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 100824444) has the molecular formula C32H21BrN2O3 and a molecular weight of 561.44 g/mol. Its IUPAC name is (1S,2R,3aS)-1-benzoyl-7-bromo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2R,3aS)-1-benzoyl-7-bromo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 100824444
• Molecular Formula: C32H21BrN2O3
• Molecular Weight: 561.44 g/mol
• Exact Mass: 560.07
• IUPAC Name: (1S,2R,3aS)-1-benzoyl-7-bromo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: O=C(c1ccccc1)[C@@H]1[C@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Br)ccc3N12
• InChI: InChI=1S/C32H21BrN2O3/c33-22-13-14-25-20(17-22)12-15-26-32(30(37)23-10-4-5-11-24(23)31(32)38)27(21-9-6-16-34-18-21)28(35(25)26)29(36)19-7-2-1-3-8-19/h1-18,26-28H/t26-,27-,28-/m0/s1
• InChIKey: MIUULNHRMXJTIG-KCHLEUMXSA-N
• XLogP: 6.16
• TPSA: 67.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.44
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aS)-1-benzoyl-7-bromo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2R,3aS)-1-benzoyl-7-bromo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 100824444) is (1S,2R,3aS)-1-benzoyl-7-bromo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1S,2R,3aS)-1-benzoyl-7-bromo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2R,3aS)-1-benzoyl-7-bromo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is O=C(c1ccccc1)[C@@H]1[C@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Br)ccc3N12.

What is the InChIKey of (1S,2R,3aS)-1-benzoyl-7-bromo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is MIUULNHRMXJTIG-KCHLEUMXSA-N. The full InChI is InChI=1S/C32H21BrN2O3/c33-22-13-14-25-20(17-22)12-15-26-32(30(37)23-10-4-5-11-24(23)31(32)38)27(21-9-6-16-34-18-21)28(35(25)26)29(36)19-7-2-1-3-8-19/h1-18,26-28H/t26-,27-,28-/m0/s1.

What are the key properties of (1S,2R,3aS)-1-benzoyl-7-bromo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1S,2R,3aS)-1-benzoyl-7-bromo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 561.44 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aS)-1-benzoyl-7-bromo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 100824444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).