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

C27H23FN4O3S — CID 170297235

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

5-[8-cyano-5-ethyl-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride (PubChem CID 170297235) has the molecular formula C27H23FN4O3S and a molecular weight of 502.57 g/mol. Its IUPAC name is 5-[8-cyano-5-ethyl-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride.

Molecular Properties

• Compound Name: 5-[8-cyano-5-ethyl-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride
• PubChem CID: 170297235
• Molecular Formula: C27H23FN4O3S
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.15
• IUPAC Name: 5-[8-cyano-5-ethyl-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride
• SMILES: CCn1c2cc(-c3cncc(S(=O)(=O)F)c3)c(CC(C)C)cc2c(=O)c2c3ccc(C#N)cc3[nH]c21
• InChI: InChI=1S/C27H23FN4O3S/c1-4-32-24-11-21(18-9-19(14-30-13-18)36(28,34)35)17(7-15(2)3)10-22(24)26(33)25-20-6-5-16(12-29)8-23(20)31-27(25)32/h5-6,8-11,13-15,31H,4,7H2,1-3H3
• InChIKey: DCQVNJMMKDTPMZ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 108.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[8-cyano-5-ethyl-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride (CID 170297235) is 5-[8-cyano-5-ethyl-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride.

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

The canonical SMILES for 5-[8-cyano-5-ethyl-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride is CCn1c2cc(-c3cncc(S(=O)(=O)F)c3)c(CC(C)C)cc2c(=O)c2c3ccc(C#N)cc3[nH]c21.

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

The InChIKey is DCQVNJMMKDTPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3S/c1-4-32-24-11-21(18-9-19(14-30-13-18)36(28,34)35)17(7-15(2)3)10-22(24)26(33)25-20-6-5-16(12-29)8-23(20)31-27(25)32/h5-6,8-11,13-15,31H,4,7H2,1-3H3.

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

5-[8-cyano-5-ethyl-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride has a molecular weight of 502.57 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-cyano-5-ethyl-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride is sourced from PubChem (CID 170297235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).