2-[6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-6-oxo-2-propylhexyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide

C34H43N3O4 — CID 134188703

About 2-[6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-6-oxo-2-propylhexyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide

2-[6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-6-oxo-2-propylhexyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide (PubChem CID 134188703) has the molecular formula C34H43N3O4 and a molecular weight of 557.74 g/mol. Its IUPAC name is 2-[6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-6-oxo-2-propylhexyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-6-oxo-2-propylhexyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
• PubChem CID: 134188703
• Molecular Formula: C34H43N3O4
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.33
• IUPAC Name: 2-[6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-6-oxo-2-propylhexyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
• SMILES: C=C/C(=C\C=C/C)Oc1ccc(C(=O)CCCC(CCC)Cn2cc3c(C)c(C(=O)NCCOC)ccc3n2)cc1
• InChI: InChI=1S/C34H43N3O4/c1-6-9-13-28(8-3)41-29-17-15-27(16-18-29)33(38)14-10-12-26(11-7-2)23-37-24-31-25(4)30(19-20-32(31)36-37)34(39)35-21-22-40-5/h6,8-9,13,15-20,24,26H,3,7,10-12,14,21-23H2,1-2,4-5H3,(H,35,39)/b9-6-,28-13+
• InChIKey: PQHUTQGZYHSZND-DSEHHBOGSA-N
• XLogP: 7.22
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-6-oxo-2-propylhexyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?

The IUPAC name of 2-[6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-6-oxo-2-propylhexyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide (CID 134188703) is 2-[6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-6-oxo-2-propylhexyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide.

What is the SMILES notation for 2-[6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-6-oxo-2-propylhexyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?

The canonical SMILES for 2-[6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-6-oxo-2-propylhexyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide is C=C/C(=C\C=C/C)Oc1ccc(C(=O)CCCC(CCC)Cn2cc3c(C)c(C(=O)NCCOC)ccc3n2)cc1.

What is the InChIKey of 2-[6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-6-oxo-2-propylhexyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?

The InChIKey is PQHUTQGZYHSZND-DSEHHBOGSA-N. The full InChI is InChI=1S/C34H43N3O4/c1-6-9-13-28(8-3)41-29-17-15-27(16-18-29)33(38)14-10-12-26(11-7-2)23-37-24-31-25(4)30(19-20-32(31)36-37)34(39)35-21-22-40-5/h6,8-9,13,15-20,24,26H,3,7,10-12,14,21-23H2,1-2,4-5H3,(H,35,39)/b9-6-,28-13+.

What are the key properties of 2-[6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-6-oxo-2-propylhexyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?

2-[6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-6-oxo-2-propylhexyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide has a molecular weight of 557.74 g/mol, XLogP of 7.22, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-6-oxo-2-propylhexyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide is sourced from PubChem (CID 134188703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).