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

C25H15F4N3O4S — CID 170296038

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

3-[8-cyano-5-ethyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (PubChem CID 170296038) has the molecular formula C25H15F4N3O4S and a molecular weight of 529.47 g/mol. Its IUPAC name is 3-[8-cyano-5-ethyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 3-[8-cyano-5-ethyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
• PubChem CID: 170296038
• Molecular Formula: C25H15F4N3O4S
• Molecular Weight: 529.47 g/mol
• Exact Mass: 529.07
• IUPAC Name: 3-[8-cyano-5-ethyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
• SMILES: CCn1c2cc(-c3cccc(S(=O)(=O)F)c3)c(OC(F)(F)F)cc2c(=O)c2c3ccc(C#N)cc3[nH]c21
• InChI: InChI=1S/C25H15F4N3O4S/c1-2-32-20-10-17(14-4-3-5-15(9-14)37(29,34)35)21(36-25(26,27)28)11-18(20)23(33)22-16-7-6-13(12-30)8-19(16)31-24(22)32/h3-11,31H,2H2,1H3
• InChIKey: KQHAPLQQKYPFDU-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 104.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[8-cyano-5-ethyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (CID 170296038) is 3-[8-cyano-5-ethyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

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

The canonical SMILES for 3-[8-cyano-5-ethyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is CCn1c2cc(-c3cccc(S(=O)(=O)F)c3)c(OC(F)(F)F)cc2c(=O)c2c3ccc(C#N)cc3[nH]c21.

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

The InChIKey is KQHAPLQQKYPFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F4N3O4S/c1-2-32-20-10-17(14-4-3-5-15(9-14)37(29,34)35)21(36-25(26,27)28)11-18(20)23(33)22-16-7-6-13(12-30)8-19(16)31-24(22)32/h3-11,31H,2H2,1H3.

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

3-[8-cyano-5-ethyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride has a molecular weight of 529.47 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-cyano-5-ethyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is sourced from PubChem (CID 170296038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).