8-cyano-5-cyclopropyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline

C26H16F4N4O5S — CID 170297972

About 8-cyano-5-cyclopropyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline

8-cyano-5-cyclopropyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline (PubChem CID 170297972) has the molecular formula C26H16F4N4O5S and a molecular weight of 572.50 g/mol. Its IUPAC name is 8-cyano-5-cyclopropyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline.

Molecular Properties

• Compound Name: 8-cyano-5-cyclopropyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline
• PubChem CID: 170297972
• Molecular Formula: C26H16F4N4O5S
• Molecular Weight: 572.50 g/mol
• Exact Mass: 572.08
• IUPAC Name: 8-cyano-5-cyclopropyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline
• SMILES: N#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OCC(F)(F)F)c(-c3cncc(OS(=O)(=O)F)c3)cc2n1C1CC1
• InChI: InChI=1S/C26H16F4N4O5S/c27-26(28,29)12-38-22-8-19-21(7-18(22)14-6-16(11-32-10-14)39-40(30,36)37)34(15-2-3-15)25-23(24(19)35)17-4-1-13(9-31)5-20(17)33-25/h1,4-8,10-11,15,33H,2-3,12H2
• InChIKey: RVTSFVIYPDYXEO-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 127.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.50
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-cyano-5-cyclopropyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline (CID 170297972) is 8-cyano-5-cyclopropyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline.

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

The canonical SMILES for 8-cyano-5-cyclopropyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline is N#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OCC(F)(F)F)c(-c3cncc(OS(=O)(=O)F)c3)cc2n1C1CC1.

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

The InChIKey is RVTSFVIYPDYXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F4N4O5S/c27-26(28,29)12-38-22-8-19-21(7-18(22)14-6-16(11-32-10-14)39-40(30,36)37)34(15-2-3-15)25-23(24(19)35)17-4-1-13(9-31)5-20(17)33-25/h1,4-8,10-11,15,33H,2-3,12H2.

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

8-cyano-5-cyclopropyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline has a molecular weight of 572.50 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyano-5-cyclopropyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170297972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).