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

C26H19FN2O3S — CID 170295038

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

3-(5-ethyl-8-ethynyl-2-methyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride (PubChem CID 170295038) has the molecular formula C26H19FN2O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-(5-ethyl-8-ethynyl-2-methyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 3-(5-ethyl-8-ethynyl-2-methyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
• PubChem CID: 170295038
• Molecular Formula: C26H19FN2O3S
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.11
• IUPAC Name: 3-(5-ethyl-8-ethynyl-2-methyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
• SMILES: C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(C)c(-c3cccc(S(=O)(=O)F)c3)cc2n1CC
• InChI: InChI=1S/C26H19FN2O3S/c1-4-16-9-10-19-22(12-16)28-26-24(19)25(30)21-11-15(3)20(14-23(21)29(26)5-2)17-7-6-8-18(13-17)33(27,31)32/h1,6-14,28H,5H2,2-3H3
• InChIKey: FFVUXHQFXUYBPK-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 71.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(5-ethyl-8-ethynyl-2-methyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride (CID 170295038) is 3-(5-ethyl-8-ethynyl-2-methyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride.

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

The canonical SMILES for 3-(5-ethyl-8-ethynyl-2-methyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(C)c(-c3cccc(S(=O)(=O)F)c3)cc2n1CC.

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

The InChIKey is FFVUXHQFXUYBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN2O3S/c1-4-16-9-10-19-22(12-16)28-26-24(19)25(30)21-11-15(3)20(14-23(21)29(26)5-2)17-7-6-8-18(13-17)33(27,31)32/h1,6-14,28H,5H2,2-3H3.

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

3-(5-ethyl-8-ethynyl-2-methyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride has a molecular weight of 458.51 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-ethyl-8-ethynyl-2-methyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride is sourced from PubChem (CID 170295038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).