8-cyano-3-(3-fluorosulfonyloxyphenyl)-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline

C28H22FN3O5S — CID 170297107

About 8-cyano-3-(3-fluorosulfonyloxyphenyl)-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline

8-cyano-3-(3-fluorosulfonyloxyphenyl)-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline (PubChem CID 170297107) has the molecular formula C28H22FN3O5S and a molecular weight of 531.57 g/mol. Its IUPAC name is 8-cyano-3-(3-fluorosulfonyloxyphenyl)-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline.

Molecular Properties

• Compound Name: 8-cyano-3-(3-fluorosulfonyloxyphenyl)-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline
• PubChem CID: 170297107
• Molecular Formula: C28H22FN3O5S
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.13
• IUPAC Name: 8-cyano-3-(3-fluorosulfonyloxyphenyl)-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline
• SMILES: Cc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CCOCC3)c2cc1-c1cccc(OS(=O)(=O)F)c1
• InChI: InChI=1S/C28H22FN3O5S/c1-16-11-23-25(14-22(16)18-3-2-4-20(13-18)37-38(29,34)35)32(19-7-9-36-10-8-19)28-26(27(23)33)21-6-5-17(15-30)12-24(21)31-28/h2-6,11-14,19,31H,7-10H2,1H3
• InChIKey: HIEPXFCPXGYKIZ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 114.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-cyano-3-(3-fluorosulfonyloxyphenyl)-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline?

The IUPAC name of 8-cyano-3-(3-fluorosulfonyloxyphenyl)-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline (CID 170297107) is 8-cyano-3-(3-fluorosulfonyloxyphenyl)-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline.

What is the SMILES notation for 8-cyano-3-(3-fluorosulfonyloxyphenyl)-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline?

The canonical SMILES for 8-cyano-3-(3-fluorosulfonyloxyphenyl)-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline is Cc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CCOCC3)c2cc1-c1cccc(OS(=O)(=O)F)c1.

What is the InChIKey of 8-cyano-3-(3-fluorosulfonyloxyphenyl)-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline?

The InChIKey is HIEPXFCPXGYKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O5S/c1-16-11-23-25(14-22(16)18-3-2-4-20(13-18)37-38(29,34)35)32(19-7-9-36-10-8-19)28-26(27(23)33)21-6-5-17(15-30)12-24(21)31-28/h2-6,11-14,19,31H,7-10H2,1H3.

What are the key properties of 8-cyano-3-(3-fluorosulfonyloxyphenyl)-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline?

8-cyano-3-(3-fluorosulfonyloxyphenyl)-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline has a molecular weight of 531.57 g/mol, XLogP of 5.43, 4 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)-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170297107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).