(1R,2S,3aR)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C35H26ClNO5 — CID 98454993

About (1R,2S,3aR)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2S,3aR)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98454993) has the molecular formula C35H26ClNO5 and a molecular weight of 576.05 g/mol. Its IUPAC name is (1R,2S,3aR)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2S,3aR)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98454993
• Molecular Formula: C35H26ClNO5
• Molecular Weight: 576.05 g/mol
• Exact Mass: 575.15
• IUPAC Name: (1R,2S,3aR)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1cccc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c1OC
• InChI: InChI=1S/C35H26ClNO5/c1-41-27-13-7-11-25(32(27)42-2)29-30(31(38)21-14-17-22(36)18-15-21)37-26-12-6-3-8-20(26)16-19-28(37)35(29)33(39)23-9-4-5-10-24(23)34(35)40/h3-19,28-30H,1-2H3/t28-,29-,30-/m1/s1
• InChIKey: ASPFOEOSUWYSRJ-IDZRBWSNSA-N
• XLogP: 6.67
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.05
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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,2S,3aR)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2S,3aR)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98454993) is (1R,2S,3aR)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1R,2S,3aR)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2S,3aR)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1cccc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c1OC.

What is the InChIKey of (1R,2S,3aR)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is ASPFOEOSUWYSRJ-IDZRBWSNSA-N. The full InChI is InChI=1S/C35H26ClNO5/c1-41-27-13-7-11-25(32(27)42-2)29-30(31(38)21-14-17-22(36)18-15-21)37-26-12-6-3-8-20(26)16-19-28(37)35(29)33(39)23-9-4-5-10-24(23)34(35)40/h3-19,28-30H,1-2H3/t28-,29-,30-/m1/s1.

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

(1R,2S,3aR)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 576.05 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3aR)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98454993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).