3-[2-butoxy-8-ethynyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride

C31H28FN3O4S — CID 170295156

About 3-[2-butoxy-8-ethynyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride

3-[2-butoxy-8-ethynyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (PubChem CID 170295156) has the molecular formula C31H28FN3O4S and a molecular weight of 557.65 g/mol. Its IUPAC name is 3-[2-butoxy-8-ethynyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 3-[2-butoxy-8-ethynyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
• PubChem CID: 170295156
• Molecular Formula: C31H28FN3O4S
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.18
• IUPAC Name: 3-[2-butoxy-8-ethynyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
• SMILES: C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OCCCC)c(-c3cccc(S(=O)(=O)F)c3)cc2n1C1CN(C)C1
• InChI: InChI=1S/C31H28FN3O4S/c1-4-6-12-39-28-16-25-27(15-24(28)20-8-7-9-22(14-20)40(32,37)38)35(21-17-34(3)18-21)31-29(30(25)36)23-11-10-19(5-2)13-26(23)33-31/h2,7-11,13-16,21,33H,4,6,12,17-18H2,1,3H3
• InChIKey: TYXGLOQLXQETLX-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 84.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-butoxy-8-ethynyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride?

The IUPAC name of 3-[2-butoxy-8-ethynyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (CID 170295156) is 3-[2-butoxy-8-ethynyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

What is the SMILES notation for 3-[2-butoxy-8-ethynyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride?

The canonical SMILES for 3-[2-butoxy-8-ethynyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OCCCC)c(-c3cccc(S(=O)(=O)F)c3)cc2n1C1CN(C)C1.

What is the InChIKey of 3-[2-butoxy-8-ethynyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride?

The InChIKey is TYXGLOQLXQETLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O4S/c1-4-6-12-39-28-16-25-27(15-24(28)20-8-7-9-22(14-20)40(32,37)38)35(21-17-34(3)18-21)31-29(30(25)36)23-11-10-19(5-2)13-26(23)33-31/h2,7-11,13-16,21,33H,4,6,12,17-18H2,1,3H3.

What are the key properties of 3-[2-butoxy-8-ethynyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride?

3-[2-butoxy-8-ethynyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride has a molecular weight of 557.65 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-butoxy-8-ethynyl-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is sourced from PubChem (CID 170295156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).