About 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[3-[[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]amino]propyl]acetamide
2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[3-[[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]amino]propyl]acetamide (PubChem CID 10696930) has the molecular formula C27H34N6O4
and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[3-[[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]amino]propyl]acetamide.
Molecular Properties
| Compound Name | 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[3-[[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]amino]propyl]acetamide |
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| PubChem CID | 10696930 |
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| Molecular Formula | C27H34N6O4 |
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| Molecular Weight | 506.61 g/mol |
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| Exact Mass | 506.26 |
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| IUPAC Name | 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[3-[[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]amino]propyl]acetamide |
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| SMILES | NCCc1c[nH]c2ccc(OCC(=O)NCCCNC(=O)COc3ccc4[nH]cc(CCN)c4c3)cc12 |
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| InChI | InChI=1S/C27H34N6O4/c28-8-6-18-14-32-24-4-2-20(12-22(18)24)36-16-26(34)30-10-1-11-31-27(35)17-37-21-3-5-25-23(13-21)19(7-9-29)15-33-25/h2-5,12-15,32-33H,1,6-11,16-17,28-29H2,(H,30,34)(H,31,35) |
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| InChIKey | WKSNOTTUESOCSY-UHFFFAOYSA-N |
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| XLogP | 1.73 |
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| TPSA | 160.28 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.61 |
| LogP ≤ 5 | 1.73 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[3-[[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]amino]propyl]acetamide?
The IUPAC name of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[3-[[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]amino]propyl]acetamide (CID 10696930) is 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[3-[[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]amino]propyl]acetamide.
What is the SMILES notation for 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[3-[[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]amino]propyl]acetamide?
The canonical SMILES for 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[3-[[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]amino]propyl]acetamide is NCCc1c[nH]c2ccc(OCC(=O)NCCCNC(=O)COc3ccc4[nH]cc(CCN)c4c3)cc12.
What is the InChIKey of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[3-[[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]amino]propyl]acetamide?
The InChIKey is WKSNOTTUESOCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4/c28-8-6-18-14-32-24-4-2-20(12-22(18)24)36-16-26(34)30-10-1-11-31-27(35)17-37-21-3-5-25-23(13-21)19(7-9-29)15-33-25/h2-5,12-15,32-33H,1,6-11,16-17,28-29H2,(H,30,34)(H,31,35).
What are the key properties of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[3-[[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]amino]propyl]acetamide?
2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[3-[[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]amino]propyl]acetamide has a molecular weight of 506.61 g/mol, XLogP of 1.73, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[3-[[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]amino]propyl]acetamide is sourced from PubChem (CID 10696930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).