8-oxo-8-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]octanoic acid

C28H28N4O3S — CID 68894241

About 8-oxo-8-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]octanoic acid

8-oxo-8-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]octanoic acid (PubChem CID 68894241) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is 8-oxo-8-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]octanoic acid.

Molecular Properties

• Compound Name: 8-oxo-8-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]octanoic acid
• PubChem CID: 68894241
• Molecular Formula: C28H28N4O3S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.19
• IUPAC Name: 8-oxo-8-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]octanoic acid
• SMILES: O=C(O)CCCCCCC(=O)Nc1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1
• InChI: InChI=1S/C28H28N4O3S/c33-27(12-3-1-2-4-13-28(34)35)30-24-10-5-6-11-26(24)36-21-15-16-22-23(31-32-25(22)19-21)17-14-20-9-7-8-18-29-20/h5-11,14-19H,1-4,12-13H2,(H,30,33)(H,31,32)(H,34,35)
• InChIKey: ICMUQCNKCXJQFV-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-oxo-8-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]octanoic acid?

The IUPAC name of 8-oxo-8-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]octanoic acid (CID 68894241) is 8-oxo-8-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]octanoic acid.

What is the SMILES notation for 8-oxo-8-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]octanoic acid?

The canonical SMILES for 8-oxo-8-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]octanoic acid is O=C(O)CCCCCCC(=O)Nc1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1.

What is the InChIKey of 8-oxo-8-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]octanoic acid?

The InChIKey is ICMUQCNKCXJQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c33-27(12-3-1-2-4-13-28(34)35)30-24-10-5-6-11-26(24)36-21-15-16-22-23(31-32-25(22)19-21)17-14-20-9-7-8-18-29-20/h5-11,14-19H,1-4,12-13H2,(H,30,33)(H,31,32)(H,34,35).

What are the key properties of 8-oxo-8-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]octanoic acid?

8-oxo-8-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]octanoic acid has a molecular weight of 500.62 g/mol, XLogP of 6.64, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-oxo-8-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]octanoic acid is sourced from PubChem (CID 68894241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).