(1R,2R,3aS)-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C32H23NO4S — CID 40978477

About (1R,2R,3aS)-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R,3aS)-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 40978477) has the molecular formula C32H23NO4S and a molecular weight of 517.61 g/mol. Its IUPAC name is (1R,2R,3aS)-2-(4-methoxyphenyl)-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,3aS)-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 40978477
• Molecular Formula: C32H23NO4S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.13
• IUPAC Name: (1R,2R,3aS)-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)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)c3cccs3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1
• InChI: InChI=1S/C32H23NO4S/c1-37-21-15-12-20(13-16-21)27-28(29(34)25-11-6-18-38-25)33-24-10-5-2-7-19(24)14-17-26(33)32(27)30(35)22-8-3-4-9-23(22)31(32)36/h2-18,26-28H,1H3/t26-,27-,28+/m0/s1
• InChIKey: QMVAEMSLOIFJDS-HZFUHODCSA-N
• XLogP: 6.07
• TPSA: 63.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	6.07
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,3aS)-2-(4-methoxyphenyl)-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,3aS)-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 40978477) is (1R,2R,3aS)-2-(4-methoxyphenyl)-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,3aS)-2-(4-methoxyphenyl)-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,3aS)-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)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)c3cccs3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1.

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

The InChIKey is QMVAEMSLOIFJDS-HZFUHODCSA-N. The full InChI is InChI=1S/C32H23NO4S/c1-37-21-15-12-20(13-16-21)27-28(29(34)25-11-6-18-38-25)33-24-10-5-2-7-19(24)14-17-26(33)32(27)30(35)22-8-3-4-9-23(22)31(32)36/h2-18,26-28H,1H3/t26-,27-,28+/m0/s1.

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

(1R,2R,3aS)-2-(4-methoxyphenyl)-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 517.61 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aS)-2-(4-methoxyphenyl)-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 40978477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).