[4-[(1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate

C37H29NO7 — CID 100871885

About [4-[(1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate

[4-[(1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate (PubChem CID 100871885) has the molecular formula C37H29NO7 and a molecular weight of 599.64 g/mol. Its IUPAC name is [4-[(1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate
• PubChem CID: 100871885
• Molecular Formula: C37H29NO7
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.19
• IUPAC Name: [4-[(1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate
• SMILES: COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(OC(C)=O)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1
• InChI: InChI=1S/C37H29NO7/c1-21(39)45-24-15-12-23(13-16-24)34(40)33-32(28-18-17-25(43-2)20-30(28)44-3)37(35(41)26-9-5-6-10-27(26)36(37)42)31-19-14-22-8-4-7-11-29(22)38(31)33/h4-20,31-33H,1-3H3/t31-,32+,33-/m0/s1
• InChIKey: OQSQTQWZVGEJLS-DSPMFFIESA-N
• XLogP: 5.95
• TPSA: 99.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate?

The IUPAC name of [4-[(1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate (CID 100871885) is [4-[(1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate.

What is the SMILES notation for [4-[(1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate?

The canonical SMILES for [4-[(1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate is COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(OC(C)=O)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1.

What is the InChIKey of [4-[(1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate?

The InChIKey is OQSQTQWZVGEJLS-DSPMFFIESA-N. The full InChI is InChI=1S/C37H29NO7/c1-21(39)45-24-15-12-23(13-16-24)34(40)33-32(28-18-17-25(43-2)20-30(28)44-3)37(35(41)26-9-5-6-10-27(26)36(37)42)31-19-14-22-8-4-7-11-29(22)38(31)33/h4-20,31-33H,1-3H3/t31-,32+,33-/m0/s1.

What are the key properties of [4-[(1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate?

[4-[(1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate has a molecular weight of 599.64 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 100871885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).