8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-(1-methylazetidin-3-yl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline

C30H27FN4O4S — CID 170296998

About 8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-(1-methylazetidin-3-yl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline

8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-(1-methylazetidin-3-yl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline (PubChem CID 170296998) has the molecular formula C30H27FN4O4S and a molecular weight of 558.64 g/mol. Its IUPAC name is 8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-(1-methylazetidin-3-yl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline.

Molecular Properties

• Compound Name: 8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-(1-methylazetidin-3-yl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline
• PubChem CID: 170296998
• Molecular Formula: C30H27FN4O4S
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.17
• IUPAC Name: 8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-(1-methylazetidin-3-yl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline
• SMILES: CC(C)Cc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CN(C)C3)c2cc1-c1cccc(OS(=O)(=O)F)c1
• InChI: InChI=1S/C30H27FN4O4S/c1-17(2)9-20-12-25-27(13-24(20)19-5-4-6-22(11-19)39-40(31,37)38)35(21-15-34(3)16-21)30-28(29(25)36)23-8-7-18(14-32)10-26(23)33-30/h4-8,10-13,17,21,33H,9,15-16H2,1-3H3
• InChIKey: LJTPVHAHZKOVDT-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 108.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-(1-methylazetidin-3-yl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline?

The IUPAC name of 8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-(1-methylazetidin-3-yl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline (CID 170296998) is 8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-(1-methylazetidin-3-yl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline.

What is the SMILES notation for 8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-(1-methylazetidin-3-yl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline?

The canonical SMILES for 8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-(1-methylazetidin-3-yl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline is CC(C)Cc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CN(C)C3)c2cc1-c1cccc(OS(=O)(=O)F)c1.

What is the InChIKey of 8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-(1-methylazetidin-3-yl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline?

The InChIKey is LJTPVHAHZKOVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O4S/c1-17(2)9-20-12-25-27(13-24(20)19-5-4-6-22(11-19)39-40(31,37)38)35(21-15-34(3)16-21)30-28(29(25)36)23-8-7-18(14-32)10-26(23)33-30/h4-8,10-13,17,21,33H,9,15-16H2,1-3H3.

What are the key properties of 8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-(1-methylazetidin-3-yl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline?

8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-(1-methylazetidin-3-yl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline has a molecular weight of 558.64 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-(1-methylazetidin-3-yl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170296998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).