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

C27H20FN3O4S — CID 170295140

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

3-[5-(azetidin-3-yl)-8-ethynyl-2-methoxy-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (PubChem CID 170295140) has the molecular formula C27H20FN3O4S and a molecular weight of 501.54 g/mol. Its IUPAC name is 3-[5-(azetidin-3-yl)-8-ethynyl-2-methoxy-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 3-[5-(azetidin-3-yl)-8-ethynyl-2-methoxy-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
• PubChem CID: 170295140
• Molecular Formula: C27H20FN3O4S
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.12
• IUPAC Name: 3-[5-(azetidin-3-yl)-8-ethynyl-2-methoxy-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
• SMILES: C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OC)c(-c3cccc(S(=O)(=O)F)c3)cc2n1C1CNC1
• InChI: InChI=1S/C27H20FN3O4S/c1-3-15-7-8-19-22(9-15)30-27-25(19)26(32)21-12-24(35-2)20(11-23(21)31(27)17-13-29-14-17)16-5-4-6-18(10-16)36(28,33)34/h1,4-12,17,29-30H,13-14H2,2H3
• InChIKey: KINAGNHWCDBGPJ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
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 3-[5-(azetidin-3-yl)-8-ethynyl-2-methoxy-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride?

The IUPAC name of 3-[5-(azetidin-3-yl)-8-ethynyl-2-methoxy-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (CID 170295140) is 3-[5-(azetidin-3-yl)-8-ethynyl-2-methoxy-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

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

The canonical SMILES for 3-[5-(azetidin-3-yl)-8-ethynyl-2-methoxy-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OC)c(-c3cccc(S(=O)(=O)F)c3)cc2n1C1CNC1.

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

The InChIKey is KINAGNHWCDBGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O4S/c1-3-15-7-8-19-22(9-15)30-27-25(19)26(32)21-12-24(35-2)20(11-23(21)31(27)17-13-29-14-17)16-5-4-6-18(10-16)36(28,33)34/h1,4-12,17,29-30H,13-14H2,2H3.

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

3-[5-(azetidin-3-yl)-8-ethynyl-2-methoxy-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride has a molecular weight of 501.54 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(azetidin-3-yl)-8-ethynyl-2-methoxy-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is sourced from PubChem (CID 170295140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).