N'-hydroxy-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]octanediamide

C28H29N5O3S — CID 25225083

About N'-hydroxy-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]octanediamide

N'-hydroxy-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]octanediamide (PubChem CID 25225083) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is N'-hydroxy-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]octanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]octanediamide
• PubChem CID: 25225083
• Molecular Formula: C28H29N5O3S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.20
• IUPAC Name: N'-hydroxy-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]octanediamide
• SMILES: O=C(CCCCCCC(=O)Nc1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)NO
• InChI: InChI=1S/C28H29N5O3S/c34-27(12-3-1-2-4-13-28(35)33-36)30-24-10-5-6-11-26(24)37-21-15-16-22-23(31-32-25(22)19-21)17-14-20-9-7-8-18-29-20/h5-11,14-19,36H,1-4,12-13H2,(H,30,34)(H,31,32)(H,33,35)/b17-14+
• InChIKey: QBNZACUJBWWGQK-SAPNQHFASA-N
• XLogP: 6.06
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]octanediamide?

The IUPAC name of N'-hydroxy-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]octanediamide (CID 25225083) is N'-hydroxy-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]octanediamide.

What is the SMILES notation for N'-hydroxy-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]octanediamide?

The canonical SMILES for N'-hydroxy-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]octanediamide is O=C(CCCCCCC(=O)Nc1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)NO.

What is the InChIKey of N'-hydroxy-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]octanediamide?

The InChIKey is QBNZACUJBWWGQK-SAPNQHFASA-N. The full InChI is InChI=1S/C28H29N5O3S/c34-27(12-3-1-2-4-13-28(35)33-36)30-24-10-5-6-11-26(24)37-21-15-16-22-23(31-32-25(22)19-21)17-14-20-9-7-8-18-29-20/h5-11,14-19,36H,1-4,12-13H2,(H,30,34)(H,31,32)(H,33,35)/b17-14+.

What are the key properties of N'-hydroxy-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]octanediamide?

N'-hydroxy-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]octanediamide has a molecular weight of 515.64 g/mol, XLogP of 6.06, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]octanediamide is sourced from PubChem (CID 25225083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).