(1R,2R,3aR)-1-acetyl-2-(4-bromophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C29H22BrNO3 — CID 41010922

About (1R,2R,3aR)-1-acetyl-2-(4-bromophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R,3aR)-1-acetyl-2-(4-bromophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 41010922) has the molecular formula C29H22BrNO3 and a molecular weight of 512.40 g/mol. Its IUPAC name is (1R,2R,3aR)-1-acetyl-2-(4-bromophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aR)-1-acetyl-2-(4-bromophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 41010922
• Molecular Formula: C29H22BrNO3
• Molecular Weight: 512.40 g/mol
• Exact Mass: 511.08
• IUPAC Name: (1R,2R,3aR)-1-acetyl-2-(4-bromophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: CC(=O)[C@H]1[C@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccc(C)cc3N12
• InChI: InChI=1S/C29H22BrNO3/c1-16-7-8-18-11-14-24-29(27(33)21-5-3-4-6-22(21)28(29)34)25(19-9-12-20(30)13-10-19)26(17(2)32)31(24)23(18)15-16/h3-15,24-26H,1-2H3/t24-,25+,26+/m1/s1
• InChIKey: HACUPTYMKASUIM-ZNZIZOMTSA-N
• XLogP: 5.78
• TPSA: 54.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.40
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (1R,2R,3aR)-1-acetyl-2-(4-bromophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aR)-1-acetyl-2-(4-bromophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 41010922) is (1R,2R,3aR)-1-acetyl-2-(4-bromophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1R,2R,3aR)-1-acetyl-2-(4-bromophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2R,3aR)-1-acetyl-2-(4-bromophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is CC(=O)[C@H]1[C@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccc(C)cc3N12.

What is the InChIKey of (1R,2R,3aR)-1-acetyl-2-(4-bromophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is HACUPTYMKASUIM-ZNZIZOMTSA-N. The full InChI is InChI=1S/C29H22BrNO3/c1-16-7-8-18-11-14-24-29(27(33)21-5-3-4-6-22(21)28(29)34)25(19-9-12-20(30)13-10-19)26(17(2)32)31(24)23(18)15-16/h3-15,24-26H,1-2H3/t24-,25+,26+/m1/s1.

What are the key properties of (1R,2R,3aR)-1-acetyl-2-(4-bromophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1R,2R,3aR)-1-acetyl-2-(4-bromophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 512.40 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aR)-1-acetyl-2-(4-bromophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 41010922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).