About [3-[2-(2-butylphenyl)-1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate;hydrazine
[3-[2-(2-butylphenyl)-1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate;hydrazine (PubChem CID 162762385) has the molecular formula C39H53N3O4
and a molecular weight of 627.87 g/mol. Its IUPAC name is [3-[2-(2-butylphenyl)-1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate;hydrazine.
Molecular Properties
| Compound Name | [3-[2-(2-butylphenyl)-1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate;hydrazine |
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| PubChem CID | 162762385 |
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| Molecular Formula | C39H53N3O4 |
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| Molecular Weight | 627.87 g/mol |
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| Exact Mass | 627.40 |
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| IUPAC Name | [3-[2-(2-butylphenyl)-1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate;hydrazine |
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| SMILES | CCCCc1ccccc1-c1c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CCCCCCC=O)c3)ccc2n1CC.NN |
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| InChI | InChI=1S/C39H49NO4.H4N2/c1-5-7-16-30-17-12-13-18-34(30)38-36(26-39(3,4)27-44-28-42)35-25-31(19-20-37(35)40(38)6-2)32-22-29(23-33(43)24-32)15-11-9-8-10-14-21-41;1-2/h12-13,17-25,28,43H,5-11,14-16,26-27H2,1-4H3;1-2H2 |
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| InChIKey | YOAMPHBYDPDUIU-UHFFFAOYSA-N |
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| XLogP | 8.30 |
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| TPSA | 120.57 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 627.87 |
| LogP ≤ 5 | 8.30 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[2-(2-butylphenyl)-1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate;hydrazine?
The IUPAC name of [3-[2-(2-butylphenyl)-1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate;hydrazine (CID 162762385) is [3-[2-(2-butylphenyl)-1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate;hydrazine.
What is the SMILES notation for [3-[2-(2-butylphenyl)-1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate;hydrazine?
The canonical SMILES for [3-[2-(2-butylphenyl)-1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate;hydrazine is CCCCc1ccccc1-c1c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CCCCCCC=O)c3)ccc2n1CC.NN.
What is the InChIKey of [3-[2-(2-butylphenyl)-1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate;hydrazine?
The InChIKey is YOAMPHBYDPDUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49NO4.H4N2/c1-5-7-16-30-17-12-13-18-34(30)38-36(26-39(3,4)27-44-28-42)35-25-31(19-20-37(35)40(38)6-2)32-22-29(23-33(43)24-32)15-11-9-8-10-14-21-41;1-2/h12-13,17-25,28,43H,5-11,14-16,26-27H2,1-4H3;1-2H2.
What are the key properties of [3-[2-(2-butylphenyl)-1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate;hydrazine?
[3-[2-(2-butylphenyl)-1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate;hydrazine has a molecular weight of 627.87 g/mol, XLogP of 8.30, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-butylphenyl)-1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate;hydrazine is sourced from PubChem (CID 162762385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).