2-ethoxy-5-ethyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-6H-indolo[2,3-b]quinoline

C26H20FN3O5S — CID 170295572

About 2-ethoxy-5-ethyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-6H-indolo[2,3-b]quinoline

2-ethoxy-5-ethyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-6H-indolo[2,3-b]quinoline (PubChem CID 170295572) has the molecular formula C26H20FN3O5S and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-ethoxy-5-ethyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-6H-indolo[2,3-b]quinoline.

Molecular Properties

• Compound Name: 2-ethoxy-5-ethyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-6H-indolo[2,3-b]quinoline
• PubChem CID: 170295572
• Molecular Formula: C26H20FN3O5S
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.11
• IUPAC Name: 2-ethoxy-5-ethyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-6H-indolo[2,3-b]quinoline
• SMILES: C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OCC)c(-c3cncc(OS(=O)(=O)F)c3)cc2n1CC
• InChI: InChI=1S/C26H20FN3O5S/c1-4-15-7-8-18-21(9-15)29-26-24(18)25(31)20-12-23(34-6-3)19(11-22(20)30(26)5-2)16-10-17(14-28-13-16)35-36(27,32)33/h1,7-14,29H,5-6H2,2-3H3
• InChIKey: YTQLRFUWNLEKDS-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 103.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-ethyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-6H-indolo[2,3-b]quinoline?

The IUPAC name of 2-ethoxy-5-ethyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-6H-indolo[2,3-b]quinoline (CID 170295572) is 2-ethoxy-5-ethyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-6H-indolo[2,3-b]quinoline.

What is the SMILES notation for 2-ethoxy-5-ethyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-6H-indolo[2,3-b]quinoline?

The canonical SMILES for 2-ethoxy-5-ethyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-6H-indolo[2,3-b]quinoline is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OCC)c(-c3cncc(OS(=O)(=O)F)c3)cc2n1CC.

What is the InChIKey of 2-ethoxy-5-ethyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-6H-indolo[2,3-b]quinoline?

The InChIKey is YTQLRFUWNLEKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O5S/c1-4-15-7-8-18-21(9-15)29-26-24(18)25(31)20-12-23(34-6-3)19(11-22(20)30(26)5-2)16-10-17(14-28-13-16)35-36(27,32)33/h1,7-14,29H,5-6H2,2-3H3.

What are the key properties of 2-ethoxy-5-ethyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-6H-indolo[2,3-b]quinoline?

2-ethoxy-5-ethyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-6H-indolo[2,3-b]quinoline has a molecular weight of 505.53 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-5-ethyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170295572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).