5-butyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline

C29H25FN2O5S — CID 170295249

About 5-butyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline

5-butyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline (PubChem CID 170295249) has the molecular formula C29H25FN2O5S and a molecular weight of 532.59 g/mol. Its IUPAC name is 5-butyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline.

Molecular Properties

• Compound Name: 5-butyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
• PubChem CID: 170295249
• Molecular Formula: C29H25FN2O5S
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.15
• IUPAC Name: 5-butyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
• SMILES: C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OCC)c(-c3cccc(OS(=O)(=O)F)c3)cc2n1CCCC
• InChI: InChI=1S/C29H25FN2O5S/c1-4-7-13-32-25-16-22(19-9-8-10-20(15-19)37-38(30,34)35)26(36-6-3)17-23(25)28(33)27-21-12-11-18(5-2)14-24(21)31-29(27)32/h2,8-12,14-17,31H,4,6-7,13H2,1,3H3
• InChIKey: GLOQODHAHZXXCN-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?

The IUPAC name of 5-butyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline (CID 170295249) is 5-butyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline.

What is the SMILES notation for 5-butyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?

The canonical SMILES for 5-butyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OCC)c(-c3cccc(OS(=O)(=O)F)c3)cc2n1CCCC.

What is the InChIKey of 5-butyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?

The InChIKey is GLOQODHAHZXXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O5S/c1-4-7-13-32-25-16-22(19-9-8-10-20(15-19)37-38(30,34)35)26(36-6-3)17-23(25)28(33)27-21-12-11-18(5-2)14-24(21)31-29(27)32/h2,8-12,14-17,31H,4,6-7,13H2,1,3H3.

What are the key properties of 5-butyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?

5-butyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline has a molecular weight of 532.59 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170295249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).