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

C34H25NO5 — CID 95370828

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

(1R,2R,3aS)-1-benzoyl-2-(4-hydroxy-3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 95370828) has the molecular formula C34H25NO5 and a molecular weight of 527.58 g/mol. Its IUPAC name is (1R,2R,3aS)-1-benzoyl-2-(4-hydroxy-3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aS)-1-benzoyl-2-(4-hydroxy-3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 95370828
• Molecular Formula: C34H25NO5
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.17
• IUPAC Name: (1R,2R,3aS)-1-benzoyl-2-(4-hydroxy-3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1cc([C@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)ccc1O
• InChI: InChI=1S/C34H25NO5/c1-40-27-19-22(15-17-26(27)36)29-30(31(37)21-10-3-2-4-11-21)35-25-14-8-5-9-20(25)16-18-28(35)34(29)32(38)23-12-6-7-13-24(23)33(34)39/h2-19,28-30,36H,1H3/t28-,29-,30+/m0/s1
• InChIKey: LGXVJPJFZSZBOT-OIFRRMEBSA-N
• XLogP: 5.72
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
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)-1-benzoyl-2-(4-hydroxy-3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aS)-1-benzoyl-2-(4-hydroxy-3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 95370828) is (1R,2R,3aS)-1-benzoyl-2-(4-hydroxy-3-methoxyphenyl)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)-1-benzoyl-2-(4-hydroxy-3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2R,3aS)-1-benzoyl-2-(4-hydroxy-3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1cc([C@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)ccc1O.

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

The InChIKey is LGXVJPJFZSZBOT-OIFRRMEBSA-N. The full InChI is InChI=1S/C34H25NO5/c1-40-27-19-22(15-17-26(27)36)29-30(31(37)21-10-3-2-4-11-21)35-25-14-8-5-9-20(25)16-18-28(35)34(29)32(38)23-12-6-7-13-24(23)33(34)39/h2-19,28-30,36H,1H3/t28-,29-,30+/m0/s1.

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

(1R,2R,3aS)-1-benzoyl-2-(4-hydroxy-3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 527.58 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aS)-1-benzoyl-2-(4-hydroxy-3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 95370828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).