(8aS,10R,11R)-11-benzoyl-10-(2,5-dimethoxyphenyl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione

C38H28N2O5 — CID 98230984

About (8aS,10R,11R)-11-benzoyl-10-(2,5-dimethoxyphenyl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione

(8aS,10R,11R)-11-benzoyl-10-(2,5-dimethoxyphenyl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione (PubChem CID 98230984) has the molecular formula C38H28N2O5 and a molecular weight of 592.65 g/mol. Its IUPAC name is (8aS,10R,11R)-11-benzoyl-10-(2,5-dimethoxyphenyl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (8aS,10R,11R)-11-benzoyl-10-(2,5-dimethoxyphenyl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione
• PubChem CID: 98230984
• Molecular Formula: C38H28N2O5
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.20
• IUPAC Name: (8aS,10R,11R)-11-benzoyl-10-(2,5-dimethoxyphenyl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione
• SMILES: COc1ccc(OC)c([C@H]2[C@H](C(=O)c3ccccc3)N3c4c(ccc5cccnc45)C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1
• InChI: InChI=1S/C38H28N2O5/c1-44-25-17-18-29(45-2)28(21-25)31-34(35(41)24-9-4-3-5-10-24)40-30(38(31)36(42)26-12-6-7-13-27(26)37(38)43)19-16-23-15-14-22-11-8-20-39-32(22)33(23)40/h3-21,30-31,34H,1-2H3/t30-,31-,34+/m0/s1
• InChIKey: UKCWSWHQUOFYDN-ODTVBPJYSA-N
• XLogP: 6.57
• TPSA: 85.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (8aS,10R,11R)-11-benzoyl-10-(2,5-dimethoxyphenyl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione?

The IUPAC name of (8aS,10R,11R)-11-benzoyl-10-(2,5-dimethoxyphenyl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione (CID 98230984) is (8aS,10R,11R)-11-benzoyl-10-(2,5-dimethoxyphenyl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione.

What is the SMILES notation for (8aS,10R,11R)-11-benzoyl-10-(2,5-dimethoxyphenyl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione?

The canonical SMILES for (8aS,10R,11R)-11-benzoyl-10-(2,5-dimethoxyphenyl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione is COc1ccc(OC)c([C@H]2[C@H](C(=O)c3ccccc3)N3c4c(ccc5cccnc45)C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1.

What is the InChIKey of (8aS,10R,11R)-11-benzoyl-10-(2,5-dimethoxyphenyl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione?

The InChIKey is UKCWSWHQUOFYDN-ODTVBPJYSA-N. The full InChI is InChI=1S/C38H28N2O5/c1-44-25-17-18-29(45-2)28(21-25)31-34(35(41)24-9-4-3-5-10-24)40-30(38(31)36(42)26-12-6-7-13-27(26)37(38)43)19-16-23-15-14-22-11-8-20-39-32(22)33(23)40/h3-21,30-31,34H,1-2H3/t30-,31-,34+/m0/s1.

What are the key properties of (8aS,10R,11R)-11-benzoyl-10-(2,5-dimethoxyphenyl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione?

(8aS,10R,11R)-11-benzoyl-10-(2,5-dimethoxyphenyl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione has a molecular weight of 592.65 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8aS,10R,11R)-11-benzoyl-10-(2,5-dimethoxyphenyl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione is sourced from PubChem (CID 98230984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).