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

C27H18F4N4O6S — CID 170298301

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

8-cyano-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(oxan-4-yl)-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline (PubChem CID 170298301) has the molecular formula C27H18F4N4O6S and a molecular weight of 602.52 g/mol. Its IUPAC name is 8-cyano-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(oxan-4-yl)-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline.

Molecular Properties

• Compound Name: 8-cyano-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(oxan-4-yl)-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline
• PubChem CID: 170298301
• Molecular Formula: C27H18F4N4O6S
• Molecular Weight: 602.52 g/mol
• Exact Mass: 602.09
• IUPAC Name: 8-cyano-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(oxan-4-yl)-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline
• SMILES: N#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OC(F)(F)F)c(-c3cncc(OS(=O)(=O)F)c3)cc2n1C1CCOCC1
• InChI: InChI=1S/C27H18F4N4O6S/c28-27(29,30)40-23-10-20-22(9-19(23)15-8-17(13-33-12-15)41-42(31,37)38)35(16-3-5-39-6-4-16)26-24(25(20)36)18-2-1-14(11-32)7-21(18)34-26/h1-2,7-10,12-13,16,34H,3-6H2
• InChIKey: GDZWUGCYGUBBFS-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 136.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.52
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-cyano-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(oxan-4-yl)-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline?

The IUPAC name of 8-cyano-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(oxan-4-yl)-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline (CID 170298301) is 8-cyano-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(oxan-4-yl)-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline.

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

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

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

The InChIKey is GDZWUGCYGUBBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F4N4O6S/c28-27(29,30)40-23-10-20-22(9-19(23)15-8-17(13-33-12-15)41-42(31,37)38)35(16-3-5-39-6-4-16)26-24(25(20)36)18-2-1-14(11-32)7-21(18)34-26/h1-2,7-10,12-13,16,34H,3-6H2.

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

8-cyano-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(oxan-4-yl)-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline has a molecular weight of 602.52 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyano-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(oxan-4-yl)-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170298301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).