(1R,2R,3aR)-1-acetyl-7-chloro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C29H22ClNO4 — CID 41010573

About (1R,2R,3aR)-1-acetyl-7-chloro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R,3aR)-1-acetyl-7-chloro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 41010573) has the molecular formula C29H22ClNO4 and a molecular weight of 483.95 g/mol. Its IUPAC name is (1R,2R,3aR)-1-acetyl-7-chloro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aR)-1-acetyl-7-chloro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 41010573
• Molecular Formula: C29H22ClNO4
• Molecular Weight: 483.95 g/mol
• Exact Mass: 483.12
• IUPAC Name: (1R,2R,3aR)-1-acetyl-7-chloro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1ccc([C@H]2[C@H](C(C)=O)N3c4ccc(Cl)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc1
• InChI: InChI=1S/C29H22ClNO4/c1-16(32)26-25(17-7-11-20(35-2)12-8-17)29(27(33)21-5-3-4-6-22(21)28(29)34)24-14-9-18-15-19(30)10-13-23(18)31(24)26/h3-15,24-26H,1-2H3/t24-,25+,26+/m1/s1
• InChIKey: UZCBOFZEMOLVPC-ZNZIZOMTSA-N
• XLogP: 5.37
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.95
LogP ≤ 5	5.37
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)-1-acetyl-7-chloro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aR)-1-acetyl-7-chloro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 41010573) is (1R,2R,3aR)-1-acetyl-7-chloro-2-(4-methoxyphenyl)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)-1-acetyl-7-chloro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2R,3aR)-1-acetyl-7-chloro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1ccc([C@H]2[C@H](C(C)=O)N3c4ccc(Cl)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc1.

What is the InChIKey of (1R,2R,3aR)-1-acetyl-7-chloro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is UZCBOFZEMOLVPC-ZNZIZOMTSA-N. The full InChI is InChI=1S/C29H22ClNO4/c1-16(32)26-25(17-7-11-20(35-2)12-8-17)29(27(33)21-5-3-4-6-22(21)28(29)34)24-14-9-18-15-19(30)10-13-23(18)31(24)26/h3-15,24-26H,1-2H3/t24-,25+,26+/m1/s1.

What are the key properties of (1R,2R,3aR)-1-acetyl-7-chloro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1R,2R,3aR)-1-acetyl-7-chloro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 483.95 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aR)-1-acetyl-7-chloro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 41010573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).