[4-[2'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate

C36H28N2O6 — CID 44664588

About [4-[2'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate

[4-[2'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate (PubChem CID 44664588) has the molecular formula C36H28N2O6 and a molecular weight of 584.63 g/mol. Its IUPAC name is [4-[2'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[2'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate
• PubChem CID: 44664588
• Molecular Formula: C36H28N2O6
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.19
• IUPAC Name: [4-[2'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate
• SMILES: COc1cccc(C(=O)C2C(C(=O)c3ccc(OC(C)=O)cc3)N3C=Cc4ccccc4C3C23C(=O)Nc2ccccc23)c1
• InChI: InChI=1S/C36H28N2O6/c1-21(39)44-25-16-14-23(15-17-25)33(41)31-30(32(40)24-9-7-10-26(20-24)43-2)36(28-12-5-6-13-29(28)37-35(36)42)34-27-11-4-3-8-22(27)18-19-38(31)34/h3-20,30-31,34H,1-2H3,(H,37,42)
• InChIKey: ZMFOJBQXCKGMBF-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate?

The IUPAC name of [4-[2'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate (CID 44664588) is [4-[2'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate.

What is the SMILES notation for [4-[2'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate?

The canonical SMILES for [4-[2'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate is COc1cccc(C(=O)C2C(C(=O)c3ccc(OC(C)=O)cc3)N3C=Cc4ccccc4C3C23C(=O)Nc2ccccc23)c1.

What is the InChIKey of [4-[2'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate?

The InChIKey is ZMFOJBQXCKGMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O6/c1-21(39)44-25-16-14-23(15-17-25)33(41)31-30(32(40)24-9-7-10-26(20-24)43-2)36(28-12-5-6-13-29(28)37-35(36)42)34-27-11-4-3-8-22(27)18-19-38(31)34/h3-20,30-31,34H,1-2H3,(H,37,42).

What are the key properties of [4-[2'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate?

[4-[2'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate has a molecular weight of 584.63 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate is sourced from PubChem (CID 44664588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).