2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C33H25FN2O3S — CID 3452056

About 2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 3452056) has the molecular formula C33H25FN2O3S and a molecular weight of 548.64 g/mol. Its IUPAC name is 2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: 2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 3452056
• Molecular Formula: C33H25FN2O3S
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.16
• IUPAC Name: 2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC1=CC2N(c3ccc(C)cc31)C(C(=O)c1cccs1)C(C(=O)c1ccc(F)cc1)C21C(=O)Nc2ccccc21
• InChI: InChI=1S/C33H25FN2O3S/c1-18-9-14-25-22(16-18)19(2)17-27-33(23-6-3-4-7-24(23)35-32(33)39)28(30(37)20-10-12-21(34)13-11-20)29(36(25)27)31(38)26-8-5-15-40-26/h3-17,27-29H,1-2H3,(H,35,39)
• InChIKey: LQAIAPFEDGJJKY-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of 2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 3452056) is 2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

What is the SMILES notation for 2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for 2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC1=CC2N(c3ccc(C)cc31)C(C(=O)c1cccs1)C(C(=O)c1ccc(F)cc1)C21C(=O)Nc2ccccc21.

What is the InChIKey of 2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is LQAIAPFEDGJJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN2O3S/c1-18-9-14-25-22(16-18)19(2)17-27-33(23-6-3-4-7-24(23)35-32(33)39)28(30(37)20-10-12-21(34)13-11-20)29(36(25)27)31(38)26-8-5-15-40-26/h3-17,27-29H,1-2H3,(H,35,39).

What are the key properties of 2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 548.64 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 3452056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).