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

C26H15F4N3O4S — CID 170296157

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

3-[8-cyano-5-cyclopropyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (PubChem CID 170296157) has the molecular formula C26H15F4N3O4S and a molecular weight of 541.48 g/mol. Its IUPAC name is 3-[8-cyano-5-cyclopropyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 3-[8-cyano-5-cyclopropyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
• PubChem CID: 170296157
• Molecular Formula: C26H15F4N3O4S
• Molecular Weight: 541.48 g/mol
• Exact Mass: 541.07
• IUPAC Name: 3-[8-cyano-5-cyclopropyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
• SMILES: N#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OC(F)(F)F)c(-c3cccc(S(=O)(=O)F)c3)cc2n1C1CC1
• InChI: InChI=1S/C26H15F4N3O4S/c27-26(28,29)37-22-11-19-21(10-18(22)14-2-1-3-16(9-14)38(30,35)36)33(15-5-6-15)25-23(24(19)34)17-7-4-13(12-31)8-20(17)32-25/h1-4,7-11,15,32H,5-6H2
• InChIKey: UWUNPFUGPXCBOM-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 104.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.48
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[8-cyano-5-cyclopropyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (CID 170296157) is 3-[8-cyano-5-cyclopropyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

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

The canonical SMILES for 3-[8-cyano-5-cyclopropyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is N#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OC(F)(F)F)c(-c3cccc(S(=O)(=O)F)c3)cc2n1C1CC1.

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

The InChIKey is UWUNPFUGPXCBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F4N3O4S/c27-26(28,29)37-22-11-19-21(10-18(22)14-2-1-3-16(9-14)38(30,35)36)33(15-5-6-15)25-23(24(19)34)17-7-4-13(12-31)8-20(17)32-25/h1-4,7-11,15,32H,5-6H2.

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

3-[8-cyano-5-cyclopropyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride has a molecular weight of 541.48 g/mol, XLogP of 6.07, 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-cyclopropyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is sourced from PubChem (CID 170296157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).