8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline

C29H25FN4O5S — CID 170295694

About 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline

8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline (PubChem CID 170295694) has the molecular formula C29H25FN4O5S and a molecular weight of 560.61 g/mol. Its IUPAC name is 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline.

Molecular Properties

• Compound Name: 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline
• PubChem CID: 170295694
• Molecular Formula: C29H25FN4O5S
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.15
• IUPAC Name: 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline
• SMILES: C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OC)c(-c3cncc(OS(=O)(=O)F)c3)cc2n1C1CCN(C)CC1
• InChI: InChI=1S/C29H25FN4O5S/c1-4-17-5-6-21-24(11-17)32-29-27(21)28(35)23-14-26(38-3)22(18-12-20(16-31-15-18)39-40(30,36)37)13-25(23)34(29)19-7-9-33(2)10-8-19/h1,5-6,11-16,19,32H,7-10H2,2-3H3
• InChIKey: JIXLGTGWMALXKW-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 106.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline?

The IUPAC name of 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline (CID 170295694) is 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline.

What is the SMILES notation for 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline?

The canonical SMILES for 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OC)c(-c3cncc(OS(=O)(=O)F)c3)cc2n1C1CCN(C)CC1.

What is the InChIKey of 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline?

The InChIKey is JIXLGTGWMALXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O5S/c1-4-17-5-6-21-24(11-17)32-29-27(21)28(35)23-14-26(38-3)22(18-12-20(16-31-15-18)39-40(30,36)37)13-25(23)34(29)19-7-9-33(2)10-8-19/h1,5-6,11-16,19,32H,7-10H2,2-3H3.

What are the key properties of 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline?

8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline has a molecular weight of 560.61 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170295694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).