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

C29H21Cl2NO3 — CID 26899868

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

(1S,2R,3aS)-1-acetyl-2-(2,4-dichlorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 26899868) has the molecular formula C29H21Cl2NO3 and a molecular weight of 502.40 g/mol. Its IUPAC name is (1S,2R,3aS)-1-acetyl-2-(2,4-dichlorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2R,3aS)-1-acetyl-2-(2,4-dichlorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 26899868
• Molecular Formula: C29H21Cl2NO3
• Molecular Weight: 502.40 g/mol
• Exact Mass: 501.09
• IUPAC Name: (1S,2R,3aS)-1-acetyl-2-(2,4-dichlorophenyl)-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(Cl)cc2Cl)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccc(C)cc3N12
• InChI: InChI=1S/C29H21Cl2NO3/c1-15-7-8-17-9-12-24-29(27(34)19-5-3-4-6-20(19)28(29)35)25(21-11-10-18(30)14-22(21)31)26(16(2)33)32(24)23(17)13-15/h3-14,24-26H,1-2H3/t24-,25+,26+/m0/s1
• InChIKey: HFUNXIVXRVSAQK-JIMJEQGWSA-N
• XLogP: 6.32
• TPSA: 54.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.40
LogP ≤ 5	6.32
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 (1S,2R,3aS)-1-acetyl-2-(2,4-dichlorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2R,3aS)-1-acetyl-2-(2,4-dichlorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 26899868) is (1S,2R,3aS)-1-acetyl-2-(2,4-dichlorophenyl)-8-methylspiro[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-acetyl-2-(2,4-dichlorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2R,3aS)-1-acetyl-2-(2,4-dichlorophenyl)-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(Cl)cc2Cl)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccc(C)cc3N12.

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

The InChIKey is HFUNXIVXRVSAQK-JIMJEQGWSA-N. The full InChI is InChI=1S/C29H21Cl2NO3/c1-15-7-8-17-9-12-24-29(27(34)19-5-3-4-6-20(19)28(29)35)25(21-11-10-18(30)14-22(21)31)26(16(2)33)32(24)23(17)13-15/h3-14,24-26H,1-2H3/t24-,25+,26+/m0/s1.

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

(1S,2R,3aS)-1-acetyl-2-(2,4-dichlorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 502.40 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aS)-1-acetyl-2-(2,4-dichlorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 26899868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).