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

C36H28ClNO5 — CID 98380967

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

(1S,2R,3aR)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98380967) has the molecular formula C36H28ClNO5 and a molecular weight of 590.08 g/mol. Its IUPAC name is (1S,2R,3aR)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2R,3aR)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98380967
• Molecular Formula: C36H28ClNO5
• Molecular Weight: 590.08 g/mol
• Exact Mass: 589.17
• IUPAC Name: (1S,2R,3aR)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1ccc([C@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccc(Cl)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc1OC
• InChI: InChI=1S/C36H28ClNO5/c1-20-8-10-21(11-9-20)33(39)32-31(23-12-16-28(42-2)29(19-23)43-3)36(34(40)25-6-4-5-7-26(25)35(36)41)30-17-13-22-18-24(37)14-15-27(22)38(30)32/h4-19,30-32H,1-3H3/t30-,31+,32+/m1/s1
• InChIKey: RGXKSYTUZULYSX-RTOKGZNSSA-N
• XLogP: 6.98
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.08
LogP ≤ 5	6.98
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 (1S,2R,3aR)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2R,3aR)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98380967) is (1S,2R,3aR)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1S,2R,3aR)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2R,3aR)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1ccc([C@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccc(Cl)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc1OC.

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

The InChIKey is RGXKSYTUZULYSX-RTOKGZNSSA-N. The full InChI is InChI=1S/C36H28ClNO5/c1-20-8-10-21(11-9-20)33(39)32-31(23-12-16-28(42-2)29(19-23)43-3)36(34(40)25-6-4-5-7-26(25)35(36)41)30-17-13-22-18-24(37)14-15-27(22)38(30)32/h4-19,30-32H,1-3H3/t30-,31+,32+/m1/s1.

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

(1S,2R,3aR)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 590.08 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aR)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98380967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).