2-butoxy-8-cyano-5-cyclopropyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline

C29H24FN3O5S — CID 170296772

About 2-butoxy-8-cyano-5-cyclopropyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline

2-butoxy-8-cyano-5-cyclopropyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline (PubChem CID 170296772) has the molecular formula C29H24FN3O5S and a molecular weight of 545.59 g/mol. Its IUPAC name is 2-butoxy-8-cyano-5-cyclopropyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline.

Molecular Properties

• Compound Name: 2-butoxy-8-cyano-5-cyclopropyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
• PubChem CID: 170296772
• Molecular Formula: C29H24FN3O5S
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.14
• IUPAC Name: 2-butoxy-8-cyano-5-cyclopropyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
• SMILES: CCCCOc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CC3)c2cc1-c1cccc(OS(=O)(=O)F)c1
• InChI: InChI=1S/C29H24FN3O5S/c1-2-3-11-37-26-15-23-25(14-22(26)18-5-4-6-20(13-18)38-39(30,35)36)33(19-8-9-19)29-27(28(23)34)21-10-7-17(16-31)12-24(21)32-29/h4-7,10,12-15,19,32H,2-3,8-9,11H2,1H3
• InChIKey: YXQKEUUOKOFVNP-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 114.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-8-cyano-5-cyclopropyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?

The IUPAC name of 2-butoxy-8-cyano-5-cyclopropyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline (CID 170296772) is 2-butoxy-8-cyano-5-cyclopropyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline.

What is the SMILES notation for 2-butoxy-8-cyano-5-cyclopropyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?

The canonical SMILES for 2-butoxy-8-cyano-5-cyclopropyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline is CCCCOc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CC3)c2cc1-c1cccc(OS(=O)(=O)F)c1.

What is the InChIKey of 2-butoxy-8-cyano-5-cyclopropyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?

The InChIKey is YXQKEUUOKOFVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O5S/c1-2-3-11-37-26-15-23-25(14-22(26)18-5-4-6-20(13-18)38-39(30,35)36)33(19-8-9-19)29-27(28(23)34)21-10-7-17(16-31)12-24(21)32-29/h4-7,10,12-15,19,32H,2-3,8-9,11H2,1H3.

What are the key properties of 2-butoxy-8-cyano-5-cyclopropyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?

2-butoxy-8-cyano-5-cyclopropyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline has a molecular weight of 545.59 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butoxy-8-cyano-5-cyclopropyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170296772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).