3-(8-cyano-2-ethyl-11-oxo-5-piperidin-4-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride

C29H25FN4O3S — CID 170296483

About 3-(8-cyano-2-ethyl-11-oxo-5-piperidin-4-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride

3-(8-cyano-2-ethyl-11-oxo-5-piperidin-4-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride (PubChem CID 170296483) has the molecular formula C29H25FN4O3S and a molecular weight of 528.61 g/mol. Its IUPAC name is 3-(8-cyano-2-ethyl-11-oxo-5-piperidin-4-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 3-(8-cyano-2-ethyl-11-oxo-5-piperidin-4-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
• PubChem CID: 170296483
• Molecular Formula: C29H25FN4O3S
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.16
• IUPAC Name: 3-(8-cyano-2-ethyl-11-oxo-5-piperidin-4-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
• SMILES: CCc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CCNCC3)c2cc1-c1cccc(S(=O)(=O)F)c1
• InChI: InChI=1S/C29H25FN4O3S/c1-2-18-14-24-26(15-23(18)19-4-3-5-21(13-19)38(30,36)37)34(20-8-10-32-11-9-20)29-27(28(24)35)22-7-6-17(16-31)12-25(22)33-29/h3-7,12-15,20,32-33H,2,8-11H2,1H3
• InChIKey: STMKSJMAXFBWPJ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 107.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(8-cyano-2-ethyl-11-oxo-5-piperidin-4-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride?

The IUPAC name of 3-(8-cyano-2-ethyl-11-oxo-5-piperidin-4-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride (CID 170296483) is 3-(8-cyano-2-ethyl-11-oxo-5-piperidin-4-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride.

What is the SMILES notation for 3-(8-cyano-2-ethyl-11-oxo-5-piperidin-4-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride?

The canonical SMILES for 3-(8-cyano-2-ethyl-11-oxo-5-piperidin-4-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride is CCc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CCNCC3)c2cc1-c1cccc(S(=O)(=O)F)c1.

What is the InChIKey of 3-(8-cyano-2-ethyl-11-oxo-5-piperidin-4-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride?

The InChIKey is STMKSJMAXFBWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O3S/c1-2-18-14-24-26(15-23(18)19-4-3-5-21(13-19)38(30,36)37)34(20-8-10-32-11-9-20)29-27(28(24)35)22-7-6-17(16-31)12-25(22)33-29/h3-7,12-15,20,32-33H,2,8-11H2,1H3.

What are the key properties of 3-(8-cyano-2-ethyl-11-oxo-5-piperidin-4-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride?

3-(8-cyano-2-ethyl-11-oxo-5-piperidin-4-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride has a molecular weight of 528.61 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(8-cyano-2-ethyl-11-oxo-5-piperidin-4-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride is sourced from PubChem (CID 170296483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).