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

C29H32N4O2S — CID 69063059

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

ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate (PubChem CID 69063059) has the molecular formula C29H32N4O2S and a molecular weight of 500.67 g/mol. Its IUPAC name is ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate.

Molecular Properties

• Compound Name: ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate
• PubChem CID: 69063059
• Molecular Formula: C29H32N4O2S
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.22
• IUPAC Name: ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate
• SMILES: CCOC(=O)CCCCCCNc1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
• InChI: InChI=1S/C29H32N4O2S/c1-2-35-29(34)14-5-3-4-9-20-31-26-12-6-7-13-28(26)36-23-16-17-24-25(32-33-27(24)21-23)18-15-22-11-8-10-19-30-22/h6-8,10-13,15-19,21,31H,2-5,9,14,20H2,1H3,(H,32,33)/b18-15+
• InChIKey: XHRHYQULJKSKRT-OBGWFSINSA-N
• XLogP: 7.20
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	7.20
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 ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate?

The IUPAC name of ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate (CID 69063059) is ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate.

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

The canonical SMILES for ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate is CCOC(=O)CCCCCCNc1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.

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

The InChIKey is XHRHYQULJKSKRT-OBGWFSINSA-N. The full InChI is InChI=1S/C29H32N4O2S/c1-2-35-29(34)14-5-3-4-9-20-31-26-12-6-7-13-28(26)36-23-16-17-24-25(32-33-27(24)21-23)18-15-22-11-8-10-19-30-22/h6-8,10-13,15-19,21,31H,2-5,9,14,20H2,1H3,(H,32,33)/b18-15+.

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

ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate has a molecular weight of 500.67 g/mol, XLogP of 7.20, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate is sourced from PubChem (CID 69063059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).