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

C30H25FN2O5S — CID 170295287

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

5-cyclopentyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline (PubChem CID 170295287) has the molecular formula C30H25FN2O5S and a molecular weight of 544.60 g/mol. Its IUPAC name is 5-cyclopentyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline.

Molecular Properties

• Compound Name: 5-cyclopentyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
• PubChem CID: 170295287
• Molecular Formula: C30H25FN2O5S
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.15
• IUPAC Name: 5-cyclopentyl-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)cc2n1C1CCCC1
• InChI: InChI=1S/C30H25FN2O5S/c1-3-18-12-13-22-25(14-18)32-30-28(22)29(34)24-17-27(37-4-2)23(16-26(24)33(30)20-9-5-6-10-20)19-8-7-11-21(15-19)38-39(31,35)36/h1,7-8,11-17,20,32H,4-6,9-10H2,2H3
• InChIKey: DVJJVUUUVSBMQJ-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	6.39
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-cyclopentyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?

The IUPAC name of 5-cyclopentyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline (CID 170295287) is 5-cyclopentyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline.

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

The canonical SMILES for 5-cyclopentyl-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)cc2n1C1CCCC1.

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

The InChIKey is DVJJVUUUVSBMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN2O5S/c1-3-18-12-13-22-25(14-18)32-30-28(22)29(34)24-17-27(37-4-2)23(16-26(24)33(30)20-9-5-6-10-20)19-8-7-11-21(15-19)38-39(31,35)36/h1,7-8,11-17,20,32H,4-6,9-10H2,2H3.

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

5-cyclopentyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline has a molecular weight of 544.60 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopentyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170295287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).