8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline

C31H28FN3O5S — CID 170295704

About 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline

8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline (PubChem CID 170295704) has the molecular formula C31H28FN3O5S and a molecular weight of 573.65 g/mol. Its IUPAC name is 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline.

Molecular Properties

• Compound Name: 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline
• PubChem CID: 170295704
• Molecular Formula: C31H28FN3O5S
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.17
• IUPAC Name: 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline
• SMILES: C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(CC(C)C)c(-c3cncc(OS(=O)(=O)F)c3)cc2n1C1CCOCC1
• InChI: InChI=1S/C31H28FN3O5S/c1-4-19-5-6-24-27(12-19)34-31-29(24)30(36)26-14-20(11-18(2)3)25(15-28(26)35(31)22-7-9-39-10-8-22)21-13-23(17-33-16-21)40-41(32,37)38/h1,5-6,12-18,22,34H,7-11H2,2-3H3
• InChIKey: RZJFVJJEDMPVOJ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 103.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	5.82
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 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline?

The IUPAC name of 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline (CID 170295704) is 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline.

What is the SMILES notation for 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline?

The canonical SMILES for 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(CC(C)C)c(-c3cncc(OS(=O)(=O)F)c3)cc2n1C1CCOCC1.

What is the InChIKey of 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline?

The InChIKey is RZJFVJJEDMPVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O5S/c1-4-19-5-6-24-27(12-19)34-31-29(24)30(36)26-14-20(11-18(2)3)25(15-28(26)35(31)22-7-9-39-10-8-22)21-13-23(17-33-16-21)40-41(32,37)38/h1,5-6,12-18,22,34H,7-11H2,2-3H3.

What are the key properties of 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline?

8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline has a molecular weight of 573.65 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170295704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).