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

C30H26FN3O5S — CID 170295609

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

5-cyclobutyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinoline (PubChem CID 170295609) has the molecular formula C30H26FN3O5S and a molecular weight of 559.62 g/mol. Its IUPAC name is 5-cyclobutyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinoline.

Molecular Properties

• Compound Name: 5-cyclobutyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinoline
• PubChem CID: 170295609
• Molecular Formula: C30H26FN3O5S
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.16
• IUPAC Name: 5-cyclobutyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinoline
• SMILES: C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OCC(C)C)c(-c3cncc(OS(=O)(=O)F)c3)cc2n1C1CCC1
• InChI: InChI=1S/C30H26FN3O5S/c1-4-18-8-9-22-25(10-18)33-30-28(22)29(35)24-13-27(38-16-17(2)3)23(12-26(24)34(30)20-6-5-7-20)19-11-21(15-32-14-19)39-40(31,36)37/h1,8-15,17,20,33H,5-7,16H2,2-3H3
• InChIKey: IQZKJTDZMWCDST-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 103.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-cyclobutyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinoline (CID 170295609) is 5-cyclobutyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinoline.

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

The canonical SMILES for 5-cyclobutyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinoline is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OCC(C)C)c(-c3cncc(OS(=O)(=O)F)c3)cc2n1C1CCC1.

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

The InChIKey is IQZKJTDZMWCDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O5S/c1-4-18-8-9-22-25(10-18)33-30-28(22)29(35)24-13-27(38-16-17(2)3)23(12-26(24)34(30)20-6-5-7-20)19-11-21(15-32-14-19)39-40(31,36)37/h1,8-15,17,20,33H,5-7,16H2,2-3H3.

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

5-cyclobutyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinoline has a molecular weight of 559.62 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclobutyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170295609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).