3-[8-cyano-2-ethyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride

C28H23FN4O3S — CID 170296439

About 3-[8-cyano-2-ethyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride

3-[8-cyano-2-ethyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (PubChem CID 170296439) has the molecular formula C28H23FN4O3S and a molecular weight of 514.58 g/mol. Its IUPAC name is 3-[8-cyano-2-ethyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 3-[8-cyano-2-ethyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
• PubChem CID: 170296439
• Molecular Formula: C28H23FN4O3S
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.15
• IUPAC Name: 3-[8-cyano-2-ethyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
• SMILES: CCc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CN(C)C3)c2cc1-c1cccc(S(=O)(=O)F)c1
• InChI: InChI=1S/C28H23FN4O3S/c1-3-17-11-23-25(12-22(17)18-5-4-6-20(10-18)37(29,35)36)33(19-14-32(2)15-19)28-26(27(23)34)21-8-7-16(13-30)9-24(21)31-28/h4-12,19,31H,3,14-15H2,1-2H3
• InChIKey: DZMQMLBBPPWKPU-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 98.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[8-cyano-2-ethyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride?

The IUPAC name of 3-[8-cyano-2-ethyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (CID 170296439) is 3-[8-cyano-2-ethyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

What is the SMILES notation for 3-[8-cyano-2-ethyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride?

The canonical SMILES for 3-[8-cyano-2-ethyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is CCc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CN(C)C3)c2cc1-c1cccc(S(=O)(=O)F)c1.

What is the InChIKey of 3-[8-cyano-2-ethyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride?

The InChIKey is DZMQMLBBPPWKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O3S/c1-3-17-11-23-25(12-22(17)18-5-4-6-20(10-18)37(29,35)36)33(19-14-32(2)15-19)28-26(27(23)34)21-8-7-16(13-30)9-24(21)31-28/h4-12,19,31H,3,14-15H2,1-2H3.

What are the key properties of 3-[8-cyano-2-ethyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride?

3-[8-cyano-2-ethyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride has a molecular weight of 514.58 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-cyano-2-ethyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is sourced from PubChem (CID 170296439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).