[4-[2'-(1,3-benzodioxole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate

C36H26N2O7 — CID 4966579

About [4-[2'-(1,3-benzodioxole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate

[4-[2'-(1,3-benzodioxole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate (PubChem CID 4966579) has the molecular formula C36H26N2O7 and a molecular weight of 598.61 g/mol. Its IUPAC name is [4-[2'-(1,3-benzodioxole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[2'-(1,3-benzodioxole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate
• PubChem CID: 4966579
• Molecular Formula: C36H26N2O7
• Molecular Weight: 598.61 g/mol
• Exact Mass: 598.17
• IUPAC Name: [4-[2'-(1,3-benzodioxole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(C(=O)C2C(C(=O)c3ccc4c(c3)OCO4)C3(C(=O)Nc4ccccc43)C3C=Cc4ccccc4N23)cc1
• InChI: InChI=1S/C36H26N2O7/c1-20(39)45-24-14-10-22(11-15-24)34(41)32-31(33(40)23-12-16-28-29(18-23)44-19-43-28)36(25-7-3-4-8-26(25)37-35(36)42)30-17-13-21-6-2-5-9-27(21)38(30)32/h2-18,30-32H,19H2,1H3,(H,37,42)
• InChIKey: SMUXTDWHARRCOC-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.61
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2'-(1,3-benzodioxole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate?

The IUPAC name of [4-[2'-(1,3-benzodioxole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate (CID 4966579) is [4-[2'-(1,3-benzodioxole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate.

What is the SMILES notation for [4-[2'-(1,3-benzodioxole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate?

The canonical SMILES for [4-[2'-(1,3-benzodioxole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)C2C(C(=O)c3ccc4c(c3)OCO4)C3(C(=O)Nc4ccccc43)C3C=Cc4ccccc4N23)cc1.

What is the InChIKey of [4-[2'-(1,3-benzodioxole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate?

The InChIKey is SMUXTDWHARRCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N2O7/c1-20(39)45-24-14-10-22(11-15-24)34(41)32-31(33(40)23-12-16-28-29(18-23)44-19-43-28)36(25-7-3-4-8-26(25)37-35(36)42)30-17-13-21-6-2-5-9-27(21)38(30)32/h2-18,30-32H,19H2,1H3,(H,37,42).

What are the key properties of [4-[2'-(1,3-benzodioxole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate?

[4-[2'-(1,3-benzodioxole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate has a molecular weight of 598.61 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2'-(1,3-benzodioxole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate is sourced from PubChem (CID 4966579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).