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

C28H24FN3O4S — CID 170296704

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

8-cyano-5-ethyl-3-(3-fluorosulfonyloxyphenyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline (PubChem CID 170296704) has the molecular formula C28H24FN3O4S and a molecular weight of 517.58 g/mol. Its IUPAC name is 8-cyano-5-ethyl-3-(3-fluorosulfonyloxyphenyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline.

Molecular Properties

• Compound Name: 8-cyano-5-ethyl-3-(3-fluorosulfonyloxyphenyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline
• PubChem CID: 170296704
• Molecular Formula: C28H24FN3O4S
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.15
• IUPAC Name: 8-cyano-5-ethyl-3-(3-fluorosulfonyloxyphenyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline
• SMILES: CCn1c2cc(-c3cccc(OS(=O)(=O)F)c3)c(CC(C)C)cc2c(=O)c2c3ccc(C#N)cc3[nH]c21
• InChI: InChI=1S/C28H24FN3O4S/c1-4-32-25-14-22(18-6-5-7-20(12-18)36-37(29,34)35)19(10-16(2)3)13-23(25)27(33)26-21-9-8-17(15-30)11-24(21)31-28(26)32/h5-9,11-14,16,31H,4,10H2,1-3H3
• InChIKey: LEMLSMHDBPPGMV-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 104.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 8-cyano-5-ethyl-3-(3-fluorosulfonyloxyphenyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline (CID 170296704) is 8-cyano-5-ethyl-3-(3-fluorosulfonyloxyphenyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline.

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

The canonical SMILES for 8-cyano-5-ethyl-3-(3-fluorosulfonyloxyphenyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline is CCn1c2cc(-c3cccc(OS(=O)(=O)F)c3)c(CC(C)C)cc2c(=O)c2c3ccc(C#N)cc3[nH]c21.

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

The InChIKey is LEMLSMHDBPPGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O4S/c1-4-32-25-14-22(18-6-5-7-20(12-18)36-37(29,34)35)19(10-16(2)3)13-23(25)27(33)26-21-9-8-17(15-30)11-24(21)31-28(26)32/h5-9,11-14,16,31H,4,10H2,1-3H3.

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

8-cyano-5-ethyl-3-(3-fluorosulfonyloxyphenyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline has a molecular weight of 517.58 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyano-5-ethyl-3-(3-fluorosulfonyloxyphenyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170296704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).