8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-5-(oxan-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline

C31H27FN2O6S — CID 170295363

About 8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-5-(oxan-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline

8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-5-(oxan-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline (PubChem CID 170295363) has the molecular formula C31H27FN2O6S and a molecular weight of 574.63 g/mol. Its IUPAC name is 8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-5-(oxan-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline.

Molecular Properties

• Compound Name: 8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-5-(oxan-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline
• PubChem CID: 170295363
• Molecular Formula: C31H27FN2O6S
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.16
• IUPAC Name: 8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-5-(oxan-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline
• SMILES: C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OC(C)C)c(-c3cccc(OS(=O)(=O)F)c3)cc2n1C1CCOCC1
• InChI: InChI=1S/C31H27FN2O6S/c1-4-19-8-9-23-26(14-19)33-31-29(23)30(35)25-17-28(39-18(2)3)24(16-27(25)34(31)21-10-12-38-13-11-21)20-6-5-7-22(15-20)40-41(32,36)37/h1,5-9,14-18,21,33H,10-13H2,2-3H3
• InChIKey: XPFQILVINONLEI-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 99.62 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	574.63
LogP ≤ 5	6.02
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-(3-fluorosulfonyloxyphenyl)-5-(oxan-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline?

The IUPAC name of 8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-5-(oxan-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline (CID 170295363) is 8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-5-(oxan-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline.

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

The canonical SMILES for 8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-5-(oxan-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OC(C)C)c(-c3cccc(OS(=O)(=O)F)c3)cc2n1C1CCOCC1.

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

The InChIKey is XPFQILVINONLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN2O6S/c1-4-19-8-9-23-26(14-19)33-31-29(23)30(35)25-17-28(39-18(2)3)24(16-27(25)34(31)21-10-12-38-13-11-21)20-6-5-7-22(15-20)40-41(32,36)37/h1,5-9,14-18,21,33H,10-13H2,2-3H3.

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

8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-5-(oxan-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline has a molecular weight of 574.63 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-5-(oxan-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170295363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).