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

C27H19F4N3O4S — CID 170296091

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

3-[5-butyl-8-cyano-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (PubChem CID 170296091) has the molecular formula C27H19F4N3O4S and a molecular weight of 557.53 g/mol. Its IUPAC name is 3-[5-butyl-8-cyano-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 3-[5-butyl-8-cyano-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
• PubChem CID: 170296091
• Molecular Formula: C27H19F4N3O4S
• Molecular Weight: 557.53 g/mol
• Exact Mass: 557.10
• IUPAC Name: 3-[5-butyl-8-cyano-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
• SMILES: CCCCn1c2cc(-c3cccc(S(=O)(=O)F)c3)c(OC(F)(F)F)cc2c(=O)c2c3ccc(C#N)cc3[nH]c21
• InChI: InChI=1S/C27H19F4N3O4S/c1-2-3-9-34-22-12-19(16-5-4-6-17(11-16)39(31,36)37)23(38-27(28,29)30)13-20(22)25(35)24-18-8-7-15(14-32)10-21(18)33-26(24)34/h4-8,10-13,33H,2-3,9H2,1H3
• InChIKey: ZFPGJXCEMPKVGY-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 104.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[5-butyl-8-cyano-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (CID 170296091) is 3-[5-butyl-8-cyano-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

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

The canonical SMILES for 3-[5-butyl-8-cyano-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is CCCCn1c2cc(-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-[5-butyl-8-cyano-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride?

The InChIKey is ZFPGJXCEMPKVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4N3O4S/c1-2-3-9-34-22-12-19(16-5-4-6-17(11-16)39(31,36)37)23(38-27(28,29)30)13-20(22)25(35)24-18-8-7-15(14-32)10-21(18)33-26(24)34/h4-8,10-13,33H,2-3,9H2,1H3.

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

3-[5-butyl-8-cyano-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride has a molecular weight of 557.53 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-butyl-8-cyano-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is sourced from PubChem (CID 170296091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).