5-[8-cyano-2-ethoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride

C29H26FN5O4S — CID 170297657

About 5-[8-cyano-2-ethoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride

5-[8-cyano-2-ethoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride (PubChem CID 170297657) has the molecular formula C29H26FN5O4S and a molecular weight of 559.62 g/mol. Its IUPAC name is 5-[8-cyano-2-ethoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride.

Molecular Properties

• Compound Name: 5-[8-cyano-2-ethoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride
• PubChem CID: 170297657
• Molecular Formula: C29H26FN5O4S
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.17
• IUPAC Name: 5-[8-cyano-2-ethoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride
• SMILES: CCOc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CCN(C)CC3)c2cc1-c1cncc(S(=O)(=O)F)c1
• InChI: InChI=1S/C29H26FN5O4S/c1-3-39-26-13-23-25(12-22(26)18-11-20(16-32-15-18)40(30,37)38)35(19-6-8-34(2)9-7-19)29-27(28(23)36)21-5-4-17(14-31)10-24(21)33-29/h4-5,10-13,15-16,19,33H,3,6-9H2,1-2H3
• InChIKey: DAKBRPAWVMSFCH-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 121.08 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	559.62
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[8-cyano-2-ethoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?

The IUPAC name of 5-[8-cyano-2-ethoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride (CID 170297657) is 5-[8-cyano-2-ethoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride.

What is the SMILES notation for 5-[8-cyano-2-ethoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?

The canonical SMILES for 5-[8-cyano-2-ethoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride is CCOc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CCN(C)CC3)c2cc1-c1cncc(S(=O)(=O)F)c1.

What is the InChIKey of 5-[8-cyano-2-ethoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?

The InChIKey is DAKBRPAWVMSFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O4S/c1-3-39-26-13-23-25(12-22(26)18-11-20(16-32-15-18)40(30,37)38)35(19-6-8-34(2)9-7-19)29-27(28(23)36)21-5-4-17(14-31)10-24(21)33-29/h4-5,10-13,15-16,19,33H,3,6-9H2,1-2H3.

What are the key properties of 5-[8-cyano-2-ethoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?

5-[8-cyano-2-ethoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride has a molecular weight of 559.62 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-cyano-2-ethoxy-5-(1-methylpiperidin-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride is sourced from PubChem (CID 170297657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).