5-[8-cyano-5-cyclohexyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride

C28H20F4N4O4S — CID 170297477

About 5-[8-cyano-5-cyclohexyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride

5-[8-cyano-5-cyclohexyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride (PubChem CID 170297477) has the molecular formula C28H20F4N4O4S and a molecular weight of 584.55 g/mol. Its IUPAC name is 5-[8-cyano-5-cyclohexyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride.

Molecular Properties

• Compound Name: 5-[8-cyano-5-cyclohexyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride
• PubChem CID: 170297477
• Molecular Formula: C28H20F4N4O4S
• Molecular Weight: 584.55 g/mol
• Exact Mass: 584.11
• IUPAC Name: 5-[8-cyano-5-cyclohexyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride
• SMILES: N#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OC(F)(F)F)c(-c3cncc(S(=O)(=O)F)c3)cc2n1C1CCCCC1
• InChI: InChI=1S/C28H20F4N4O4S/c29-28(30,31)40-24-11-21-23(10-20(24)16-9-18(14-34-13-16)41(32,38)39)36(17-4-2-1-3-5-17)27-25(26(21)37)19-7-6-15(12-33)8-22(19)35-27/h6-11,13-14,17,35H,1-5H2
• InChIKey: VFBPIUZTZFOCBS-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 117.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.55
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[8-cyano-5-cyclohexyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?

The IUPAC name of 5-[8-cyano-5-cyclohexyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride (CID 170297477) is 5-[8-cyano-5-cyclohexyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride.

What is the SMILES notation for 5-[8-cyano-5-cyclohexyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?

The canonical SMILES for 5-[8-cyano-5-cyclohexyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride is N#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OC(F)(F)F)c(-c3cncc(S(=O)(=O)F)c3)cc2n1C1CCCCC1.

What is the InChIKey of 5-[8-cyano-5-cyclohexyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?

The InChIKey is VFBPIUZTZFOCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F4N4O4S/c29-28(30,31)40-24-11-21-23(10-20(24)16-9-18(14-34-13-16)41(32,38)39)36(17-4-2-1-3-5-17)27-25(26(21)37)19-7-6-15(12-33)8-22(19)35-27/h6-11,13-14,17,35H,1-5H2.

What are the key properties of 5-[8-cyano-5-cyclohexyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?

5-[8-cyano-5-cyclohexyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride has a molecular weight of 584.55 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-cyano-5-cyclohexyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride is sourced from PubChem (CID 170297477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).