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

C31H21NO3S — CID 6589027

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

(1R,2R,3aR)-2-phenyl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 6589027) has the molecular formula C31H21NO3S and a molecular weight of 487.58 g/mol. Its IUPAC name is (1R,2R,3aR)-2-phenyl-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-phenyl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 6589027
• Molecular Formula: C31H21NO3S
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.12
• IUPAC Name: (1R,2R,3aR)-2-phenyl-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](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C31H21NO3S/c33-28(24-15-8-18-36-24)27-26(20-10-2-1-3-11-20)31(29(34)21-12-5-6-13-22(21)30(31)35)25-17-16-19-9-4-7-14-23(19)32(25)27/h1-18,25-27H/t25-,26+,27-/m1/s1
• InChIKey: NLQRIIFGZITTRC-KWXIBIRDSA-N
• XLogP: 6.06
• TPSA: 54.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	6.06
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)-2-phenyl-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-phenyl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 6589027) is (1R,2R,3aR)-2-phenyl-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-phenyl-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-phenyl-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](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N12.

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

The InChIKey is NLQRIIFGZITTRC-KWXIBIRDSA-N. The full InChI is InChI=1S/C31H21NO3S/c33-28(24-15-8-18-36-24)27-26(20-10-2-1-3-11-20)31(29(34)21-12-5-6-13-22(21)30(31)35)25-17-16-19-9-4-7-14-23(19)32(25)27/h1-18,25-27H/t25-,26+,27-/m1/s1.

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

(1R,2R,3aR)-2-phenyl-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 487.58 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aR)-2-phenyl-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 6589027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).