(1R,2R,3aR)-2-pyridin-3-yl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C30H20N2O3S — CID 41010623

About (1R,2R,3aR)-2-pyridin-3-yl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R,3aR)-2-pyridin-3-yl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 41010623) has the molecular formula C30H20N2O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is (1R,2R,3aR)-2-pyridin-3-yl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aR)-2-pyridin-3-yl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 41010623
• Molecular Formula: C30H20N2O3S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.12
• IUPAC Name: (1R,2R,3aR)-2-pyridin-3-yl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: O=C(c1cccs1)[C@H]1[C@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C30H20N2O3S/c33-27(23-12-6-16-36-23)26-25(19-8-5-15-31-17-19)30(28(34)20-9-2-3-10-21(20)29(30)35)24-14-13-18-7-1-4-11-22(18)32(24)26/h1-17,24-26H/t24-,25+,26-/m1/s1
• InChIKey: SWXWNVVEFFFFBP-UODIDJSMSA-N
• XLogP: 5.46
• TPSA: 67.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	5.46
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,2R,3aR)-2-pyridin-3-yl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aR)-2-pyridin-3-yl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 41010623) is (1R,2R,3aR)-2-pyridin-3-yl-1-(thiophene-2-carbonyl)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)-2-pyridin-3-yl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2R,3aR)-2-pyridin-3-yl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is O=C(c1cccs1)[C@H]1[C@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N12.

What is the InChIKey of (1R,2R,3aR)-2-pyridin-3-yl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is SWXWNVVEFFFFBP-UODIDJSMSA-N. The full InChI is InChI=1S/C30H20N2O3S/c33-27(23-12-6-16-36-23)26-25(19-8-5-15-31-17-19)30(28(34)20-9-2-3-10-21(20)29(30)35)24-14-13-18-7-1-4-11-22(18)32(24)26/h1-17,24-26H/t24-,25+,26-/m1/s1.

What are the key properties of (1R,2R,3aR)-2-pyridin-3-yl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1R,2R,3aR)-2-pyridin-3-yl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 488.57 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aR)-2-pyridin-3-yl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 41010623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).