About 2-[[2-(4-chlorophenoxy)acetyl]-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
2-[[2-(4-chlorophenoxy)acetyl]-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 5093469) has the molecular formula C30H31ClFN3O4
and a molecular weight of 552.05 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenoxy)acetyl]-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.
Molecular Properties
| Compound Name | 2-[[2-(4-chlorophenoxy)acetyl]-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide |
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| PubChem CID | 5093469 |
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| Molecular Formula | C30H31ClFN3O4 |
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| Molecular Weight | 552.05 g/mol |
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| Exact Mass | 551.20 |
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| IUPAC Name | 2-[[2-(4-chlorophenoxy)acetyl]-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide |
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| SMILES | COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C30H31ClFN3O4/c1-38-17-16-35(30(37)21-39-26-12-8-24(31)9-13-26)20-29(36)34(19-22-6-10-25(32)11-7-22)15-14-23-18-33-28-5-3-2-4-27(23)28/h2-13,18,33H,14-17,19-21H2,1H3 |
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| InChIKey | BITUNMCTMKVVHN-UHFFFAOYSA-N |
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| XLogP | 5.09 |
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| TPSA | 74.87 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.05 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-(4-chlorophenoxy)acetyl]-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[[2-(4-chlorophenoxy)acetyl]-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 5093469) is 2-[[2-(4-chlorophenoxy)acetyl]-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[[2-(4-chlorophenoxy)acetyl]-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[[2-(4-chlorophenoxy)acetyl]-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenoxy)acetyl]-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is BITUNMCTMKVVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN3O4/c1-38-17-16-35(30(37)21-39-26-12-8-24(31)9-13-26)20-29(36)34(19-22-6-10-25(32)11-7-22)15-14-23-18-33-28-5-3-2-4-27(23)28/h2-13,18,33H,14-17,19-21H2,1H3.
What are the key properties of 2-[[2-(4-chlorophenoxy)acetyl]-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
2-[[2-(4-chlorophenoxy)acetyl]-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 552.05 g/mol, XLogP of 5.09, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenoxy)acetyl]-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 5093469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).