About [1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone
[1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone (PubChem CID 58967993) has the molecular formula C34H37ClN2O2
and a molecular weight of 541.14 g/mol. Its IUPAC name is [1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone.
Molecular Properties
| Compound Name | [1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone |
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| PubChem CID | 58967993 |
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| Molecular Formula | C34H37ClN2O2 |
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| Molecular Weight | 541.14 g/mol |
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| Exact Mass | 540.25 |
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| IUPAC Name | [1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone |
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| SMILES | COc1cccc2c(C(=O)c3ccccc3)cn(CCCN3C4CCC3CC(CCc3ccc(Cl)cc3)C4)c12 |
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| InChI | InChI=1S/C34H37ClN2O2/c1-39-32-10-5-9-30-31(34(38)26-7-3-2-4-8-26)23-36(33(30)32)19-6-20-37-28-17-18-29(37)22-25(21-28)12-11-24-13-15-27(35)16-14-24/h2-5,7-10,13-16,23,25,28-29H,6,11-12,17-22H2,1H3 |
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| InChIKey | ZTLYCUQWFVSTGF-UHFFFAOYSA-N |
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| XLogP | 7.80 |
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| TPSA | 34.47 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 541.14 |
| LogP ≤ 5 | 7.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?
The IUPAC name of [1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone (CID 58967993) is [1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone.
What is the SMILES notation for [1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?
The canonical SMILES for [1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone is COc1cccc2c(C(=O)c3ccccc3)cn(CCCN3C4CCC3CC(CCc3ccc(Cl)cc3)C4)c12.
What is the InChIKey of [1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?
The InChIKey is ZTLYCUQWFVSTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN2O2/c1-39-32-10-5-9-30-31(34(38)26-7-3-2-4-8-26)23-36(33(30)32)19-6-20-37-28-17-18-29(37)22-25(21-28)12-11-24-13-15-27(35)16-14-24/h2-5,7-10,13-16,23,25,28-29H,6,11-12,17-22H2,1H3.
What are the key properties of [1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?
[1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone has a molecular weight of 541.14 g/mol, XLogP of 7.80, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone is sourced from PubChem (CID 58967993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).