5-[5-(azetidin-3-yl)-8-cyano-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride

C28H24FN5O3S — CID 170297493

About 5-[5-(azetidin-3-yl)-8-cyano-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride

5-[5-(azetidin-3-yl)-8-cyano-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride (PubChem CID 170297493) has the molecular formula C28H24FN5O3S and a molecular weight of 529.60 g/mol. Its IUPAC name is 5-[5-(azetidin-3-yl)-8-cyano-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride.

Molecular Properties

• Compound Name: 5-[5-(azetidin-3-yl)-8-cyano-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride
• PubChem CID: 170297493
• Molecular Formula: C28H24FN5O3S
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.16
• IUPAC Name: 5-[5-(azetidin-3-yl)-8-cyano-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride
• SMILES: CC(C)Cc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CNC3)c2cc1-c1cncc(S(=O)(=O)F)c1
• InChI: InChI=1S/C28H24FN5O3S/c1-15(2)5-17-8-23-25(9-22(17)18-7-20(14-31-11-18)38(29,36)37)34(19-12-32-13-19)28-26(27(23)35)21-4-3-16(10-30)6-24(21)33-28/h3-4,6-9,11,14-15,19,32-33H,5,12-13H2,1-2H3
• InChIKey: XQKSBBNRKINWDA-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 120.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[5-(azetidin-3-yl)-8-cyano-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?

The IUPAC name of 5-[5-(azetidin-3-yl)-8-cyano-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride (CID 170297493) is 5-[5-(azetidin-3-yl)-8-cyano-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride.

What is the SMILES notation for 5-[5-(azetidin-3-yl)-8-cyano-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?

The canonical SMILES for 5-[5-(azetidin-3-yl)-8-cyano-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride is CC(C)Cc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CNC3)c2cc1-c1cncc(S(=O)(=O)F)c1.

What is the InChIKey of 5-[5-(azetidin-3-yl)-8-cyano-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?

The InChIKey is XQKSBBNRKINWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O3S/c1-15(2)5-17-8-23-25(9-22(17)18-7-20(14-31-11-18)38(29,36)37)34(19-12-32-13-19)28-26(27(23)35)21-4-3-16(10-30)6-24(21)33-28/h3-4,6-9,11,14-15,19,32-33H,5,12-13H2,1-2H3.

What are the key properties of 5-[5-(azetidin-3-yl)-8-cyano-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?

5-[5-(azetidin-3-yl)-8-cyano-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride has a molecular weight of 529.60 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(azetidin-3-yl)-8-cyano-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride is sourced from PubChem (CID 170297493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).