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

C25H18FN3O4S — CID 170295384

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

5-(2-ethoxy-8-ethynyl-5-methyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride (PubChem CID 170295384) has the molecular formula C25H18FN3O4S and a molecular weight of 475.50 g/mol. Its IUPAC name is 5-(2-ethoxy-8-ethynyl-5-methyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride.

Molecular Properties

• Compound Name: 5-(2-ethoxy-8-ethynyl-5-methyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride
• PubChem CID: 170295384
• Molecular Formula: C25H18FN3O4S
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.10
• IUPAC Name: 5-(2-ethoxy-8-ethynyl-5-methyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride
• SMILES: C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OCC)c(-c3cncc(S(=O)(=O)F)c3)cc2n1C
• InChI: InChI=1S/C25H18FN3O4S/c1-4-14-6-7-17-20(8-14)28-25-23(17)24(30)19-11-22(33-5-2)18(10-21(19)29(25)3)15-9-16(13-27-12-15)34(26,31)32/h1,6-13,28H,5H2,2-3H3
• InChIKey: YJGGAUFMLXTECH-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 94.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-(2-ethoxy-8-ethynyl-5-methyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride (CID 170295384) is 5-(2-ethoxy-8-ethynyl-5-methyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride.

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

The canonical SMILES for 5-(2-ethoxy-8-ethynyl-5-methyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OCC)c(-c3cncc(S(=O)(=O)F)c3)cc2n1C.

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

The InChIKey is YJGGAUFMLXTECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O4S/c1-4-14-6-7-17-20(8-14)28-25-23(17)24(30)19-11-22(33-5-2)18(10-21(19)29(25)3)15-9-16(13-27-12-15)34(26,31)32/h1,6-13,28H,5H2,2-3H3.

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

5-(2-ethoxy-8-ethynyl-5-methyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride has a molecular weight of 475.50 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-ethoxy-8-ethynyl-5-methyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride is sourced from PubChem (CID 170295384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).