methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate

C28H28N4O3S — CID 162325055

About methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate

methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate (PubChem CID 162325055) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate.

Molecular Properties

• Compound Name: methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate
• PubChem CID: 162325055
• Molecular Formula: C28H28N4O3S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.19
• IUPAC Name: methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate
• SMILES: COC(=O)CCCCCC(=O)Nc1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
• InChI: InChI=1S/C28H28N4O3S/c1-35-28(34)13-4-2-3-12-27(33)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,2-4,12-13H2,1H3,(H,30,33)(H,31,32)/b17-14+
• InChIKey: OVPYKGNXHNBHIO-SAPNQHFASA-N
• XLogP: 6.34
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate?

The IUPAC name of methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate (CID 162325055) is methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate.

What is the SMILES notation for methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate?

The canonical SMILES for methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate is COC(=O)CCCCCC(=O)Nc1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.

What is the InChIKey of methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate?

The InChIKey is OVPYKGNXHNBHIO-SAPNQHFASA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-35-28(34)13-4-2-3-12-27(33)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,2-4,12-13H2,1H3,(H,30,33)(H,31,32)/b17-14+.

What are the key properties of methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate?

methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate has a molecular weight of 500.62 g/mol, XLogP of 6.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate is sourced from PubChem (CID 162325055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).