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

C30H27FN4O4S — CID 170297681

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

5-[2-butyl-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride (PubChem CID 170297681) has the molecular formula C30H27FN4O4S and a molecular weight of 558.64 g/mol. Its IUPAC name is 5-[2-butyl-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride.

Molecular Properties

• Compound Name: 5-[2-butyl-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride
• PubChem CID: 170297681
• Molecular Formula: C30H27FN4O4S
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.17
• IUPAC Name: 5-[2-butyl-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride
• SMILES: CCCCc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CCOCC3)c2cc1-c1cncc(S(=O)(=O)F)c1
• InChI: InChI=1S/C30H27FN4O4S/c1-2-3-4-19-13-25-27(14-24(19)20-12-22(17-33-16-20)40(31,37)38)35(21-7-9-39-10-8-21)30-28(29(25)36)23-6-5-18(15-32)11-26(23)34-30/h5-6,11-14,16-17,21,34H,2-4,7-10H2,1H3
• InChIKey: YCSDDBKIWACGEO-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 117.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[2-butyl-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride (CID 170297681) is 5-[2-butyl-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride.

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

The canonical SMILES for 5-[2-butyl-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride is CCCCc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CCOCC3)c2cc1-c1cncc(S(=O)(=O)F)c1.

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

The InChIKey is YCSDDBKIWACGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O4S/c1-2-3-4-19-13-25-27(14-24(19)20-12-22(17-33-16-20)40(31,37)38)35(21-7-9-39-10-8-21)30-28(29(25)36)23-6-5-18(15-32)11-26(23)34-30/h5-6,11-14,16-17,21,34H,2-4,7-10H2,1H3.

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

5-[2-butyl-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride has a molecular weight of 558.64 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-butyl-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride is sourced from PubChem (CID 170297681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).