2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C34H23FN2O5 — CID 4872225

About 2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 4872225) has the molecular formula C34H23FN2O5 and a molecular weight of 558.57 g/mol. Its IUPAC name is 2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: 2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 4872225
• Molecular Formula: C34H23FN2O5
• Molecular Weight: 558.57 g/mol
• Exact Mass: 558.16
• IUPAC Name: 2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: O=C(c1ccccc1F)C1C(C(=O)c2ccc3c(c2)OCO3)C2(C(=O)Nc3ccccc32)C2C=Cc3ccccc3N12
• InChI: InChI=1S/C34H23FN2O5/c35-23-10-4-2-8-21(23)32(39)30-29(31(38)20-13-15-26-27(17-20)42-18-41-26)34(22-9-3-5-11-24(22)36-33(34)40)28-16-14-19-7-1-6-12-25(19)37(28)30/h1-17,28-30H,18H2,(H,36,40)
• InChIKey: QLGRIRDUKWOJIW-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of 2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 4872225) is 2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

What is the SMILES notation for 2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for 2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is O=C(c1ccccc1F)C1C(C(=O)c2ccc3c(c2)OCO3)C2(C(=O)Nc3ccccc32)C2C=Cc3ccccc3N12.

What is the InChIKey of 2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is QLGRIRDUKWOJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23FN2O5/c35-23-10-4-2-8-21(23)32(39)30-29(31(38)20-13-15-26-27(17-20)42-18-41-26)34(22-9-3-5-11-24(22)36-33(34)40)28-16-14-19-7-1-6-12-25(19)37(28)30/h1-17,28-30H,18H2,(H,36,40).

What are the key properties of 2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 558.57 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 4872225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).