About 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde
2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde (PubChem CID 87135433) has the molecular formula C44H44N2O4
and a molecular weight of 664.85 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde.
Molecular Properties
| Compound Name | 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde |
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| PubChem CID | 87135433 |
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| Molecular Formula | C44H44N2O4 |
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| Molecular Weight | 664.85 g/mol |
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| Exact Mass | 664.33 |
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| IUPAC Name | 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde |
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| SMILES | Cc1c(-c2ccc(OCc3ccccc3)cc2)n(Cc2ccc(OC(C=O)N3CCCCCC3)cc2)c2ccc(OCc3ccccc3)cc12 |
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| InChI | InChI=1S/C44H44N2O4/c1-33-41-28-40(49-32-36-14-8-5-9-15-36)24-25-42(41)46(44(33)37-18-22-38(23-19-37)48-31-35-12-6-4-7-13-35)29-34-16-20-39(21-17-34)50-43(30-47)45-26-10-2-3-11-27-45/h4-9,12-25,28,30,43H,2-3,10-11,26-27,29,31-32H2,1H3 |
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| InChIKey | KCGCZDJPZWCDOK-UHFFFAOYSA-N |
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| XLogP | 9.60 |
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| TPSA | 52.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 664.85 |
| LogP ≤ 5 | 9.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde?
The IUPAC name of 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde (CID 87135433) is 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde.
What is the SMILES notation for 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde?
The canonical SMILES for 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde is Cc1c(-c2ccc(OCc3ccccc3)cc2)n(Cc2ccc(OC(C=O)N3CCCCCC3)cc2)c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde?
The InChIKey is KCGCZDJPZWCDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2O4/c1-33-41-28-40(49-32-36-14-8-5-9-15-36)24-25-42(41)46(44(33)37-18-22-38(23-19-37)48-31-35-12-6-4-7-13-35)29-34-16-20-39(21-17-34)50-43(30-47)45-26-10-2-3-11-27-45/h4-9,12-25,28,30,43H,2-3,10-11,26-27,29,31-32H2,1H3.
What are the key properties of 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde?
2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde has a molecular weight of 664.85 g/mol, XLogP of 9.60, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde is sourced from PubChem (CID 87135433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).