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

C27H17F4N3O4S — CID 170296220

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

3-[8-cyano-5-cyclobutyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (PubChem CID 170296220) has the molecular formula C27H17F4N3O4S and a molecular weight of 555.51 g/mol. Its IUPAC name is 3-[8-cyano-5-cyclobutyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 3-[8-cyano-5-cyclobutyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
• PubChem CID: 170296220
• Molecular Formula: C27H17F4N3O4S
• Molecular Weight: 555.51 g/mol
• Exact Mass: 555.09
• IUPAC Name: 3-[8-cyano-5-cyclobutyl-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)cc2n1C1CCC1
• InChI: InChI=1S/C27H17F4N3O4S/c28-27(29,30)38-23-12-20-22(11-19(23)15-3-1-6-17(10-15)39(31,36)37)34(16-4-2-5-16)26-24(25(20)35)18-8-7-14(13-32)9-21(18)33-26/h1,3,6-12,16,33H,2,4-5H2
• InChIKey: HWUUOPOFGDPIJK-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 104.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[8-cyano-5-cyclobutyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (CID 170296220) is 3-[8-cyano-5-cyclobutyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

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

The canonical SMILES for 3-[8-cyano-5-cyclobutyl-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)cc2n1C1CCC1.

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

The InChIKey is HWUUOPOFGDPIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F4N3O4S/c28-27(29,30)38-23-12-20-22(11-19(23)15-3-1-6-17(10-15)39(31,36)37)34(16-4-2-5-16)26-24(25(20)35)18-8-7-14(13-32)9-21(18)33-26/h1,3,6-12,16,33H,2,4-5H2.

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

3-[8-cyano-5-cyclobutyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride has a molecular weight of 555.51 g/mol, XLogP of 6.46, 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-cyclobutyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is sourced from PubChem (CID 170296220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).