5-[8-ethynyl-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride

C30H26FN3O4S — CID 170295527

About 5-[8-ethynyl-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride

5-[8-ethynyl-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride (PubChem CID 170295527) has the molecular formula C30H26FN3O4S and a molecular weight of 543.62 g/mol. Its IUPAC name is 5-[8-ethynyl-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride.

Molecular Properties

• Compound Name: 5-[8-ethynyl-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride
• PubChem CID: 170295527
• Molecular Formula: C30H26FN3O4S
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.16
• IUPAC Name: 5-[8-ethynyl-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride
• SMILES: C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(C(C)C)c(-c3cncc(S(=O)(=O)F)c3)cc2n1C1CCOCC1
• InChI: InChI=1S/C30H26FN3O4S/c1-4-18-5-6-22-26(11-18)33-30-28(22)29(35)25-13-23(17(2)3)24(19-12-21(16-32-15-19)39(31,36)37)14-27(25)34(30)20-7-9-38-10-8-20/h1,5-6,11-17,20,33H,7-10H2,2-3H3
• InChIKey: UJJUIMKXMUPTQX-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 94.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	5.81
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-[8-ethynyl-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?

The IUPAC name of 5-[8-ethynyl-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride (CID 170295527) is 5-[8-ethynyl-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride.

What is the SMILES notation for 5-[8-ethynyl-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?

The canonical SMILES for 5-[8-ethynyl-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(C(C)C)c(-c3cncc(S(=O)(=O)F)c3)cc2n1C1CCOCC1.

What is the InChIKey of 5-[8-ethynyl-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?

The InChIKey is UJJUIMKXMUPTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O4S/c1-4-18-5-6-22-26(11-18)33-30-28(22)29(35)25-13-23(17(2)3)24(19-12-21(16-32-15-19)39(31,36)37)14-27(25)34(30)20-7-9-38-10-8-20/h1,5-6,11-17,20,33H,7-10H2,2-3H3.

What are the key properties of 5-[8-ethynyl-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?

5-[8-ethynyl-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride has a molecular weight of 543.62 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-ethynyl-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride is sourced from PubChem (CID 170295527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).