(1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C29H24ClNO4 — CID 41004481

About (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 41004481) has the molecular formula C29H24ClNO4 and a molecular weight of 485.97 g/mol. Its IUPAC name is (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 41004481
• Molecular Formula: C29H24ClNO4
• Molecular Weight: 485.97 g/mol
• Exact Mass: 485.14
• IUPAC Name: (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: CC(C)(C)C(=O)[C@H]1[C@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Cl)ccc3N12
• InChI: InChI=1S/C29H24ClNO4/c1-28(2,3)27(34)24-23(21-9-6-14-35-21)29(25(32)18-7-4-5-8-19(18)26(29)33)22-13-10-16-15-17(30)11-12-20(16)31(22)24/h4-15,22-24H,1-3H3/t22-,23+,24-/m1/s1
• InChIKey: SOUDAMGPZWSNBN-TZRRMPRUSA-N
• XLogP: 5.98
• TPSA: 67.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.97
LogP ≤ 5	5.98
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 (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 41004481) is (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is CC(C)(C)C(=O)[C@H]1[C@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Cl)ccc3N12.

What is the InChIKey of (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is SOUDAMGPZWSNBN-TZRRMPRUSA-N. The full InChI is InChI=1S/C29H24ClNO4/c1-28(2,3)27(34)24-23(21-9-6-14-35-21)29(25(32)18-7-4-5-8-19(18)26(29)33)22-13-10-16-15-17(30)11-12-20(16)31(22)24/h4-15,22-24H,1-3H3/t22-,23+,24-/m1/s1.

What are the key properties of (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 485.97 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 41004481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).