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

C35H27NO4 — CID 40929606

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

(1R,2S,3aR)-2-(4-methoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 40929606) has the molecular formula C35H27NO4 and a molecular weight of 525.60 g/mol. Its IUPAC name is (1R,2S,3aR)-2-(4-methoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2S,3aR)-2-(4-methoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 40929606
• Molecular Formula: C35H27NO4
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.19
• IUPAC Name: (1R,2S,3aR)-2-(4-methoxyphenyl)-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)N3c4ccccc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc1
• InChI: InChI=1S/C35H27NO4/c1-21-11-13-24(14-12-21)32(37)31-30(23-15-18-25(40-2)19-16-23)35(33(38)26-8-4-5-9-27(26)34(35)39)29-20-17-22-7-3-6-10-28(22)36(29)31/h3-20,29-31H,1-2H3/t29-,30-,31-/m1/s1
• InChIKey: DSUFCFZDZDHSSB-JFHPUIQFSA-N
• XLogP: 6.32
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	6.32
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,2S,3aR)-2-(4-methoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2S,3aR)-2-(4-methoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 40929606) is (1R,2S,3aR)-2-(4-methoxyphenyl)-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 (1R,2S,3aR)-2-(4-methoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2S,3aR)-2-(4-methoxyphenyl)-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)N3c4ccccc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc1.

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

The InChIKey is DSUFCFZDZDHSSB-JFHPUIQFSA-N. The full InChI is InChI=1S/C35H27NO4/c1-21-11-13-24(14-12-21)32(37)31-30(23-15-18-25(40-2)19-16-23)35(33(38)26-8-4-5-9-27(26)34(35)39)29-20-17-22-7-3-6-10-28(22)36(29)31/h3-20,29-31H,1-2H3/t29-,30-,31-/m1/s1.

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

(1R,2S,3aR)-2-(4-methoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 525.60 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3aR)-2-(4-methoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 40929606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).