About [5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 121356326) has the molecular formula C28H39N5O5
and a molecular weight of 525.65 g/mol. Its IUPAC name is [5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone |
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| PubChem CID | 121356326 |
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| Molecular Formula | C28H39N5O5 |
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| Molecular Weight | 525.65 g/mol |
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| Exact Mass | 525.30 |
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| IUPAC Name | [5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone |
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| SMILES | COCCOCCOCCOc1ccc2[nH]c(C(=O)N3CCN(c4ncccc4NC(C)C)CC3)cc2c1 |
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| InChI | InChI=1S/C28H39N5O5/c1-21(2)30-25-5-4-8-29-27(25)32-9-11-33(12-10-32)28(34)26-20-22-19-23(6-7-24(22)31-26)38-18-17-37-16-15-36-14-13-35-3/h4-8,19-21,30-31H,9-18H2,1-3H3 |
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| InChIKey | QSMMJXRTQVXJFB-UHFFFAOYSA-N |
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| XLogP | 3.40 |
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| TPSA | 101.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.65 |
| LogP ≤ 5 | 3.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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 [5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone (CID 121356326) is [5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone is COCCOCCOCCOc1ccc2[nH]c(C(=O)N3CCN(c4ncccc4NC(C)C)CC3)cc2c1.
What is the InChIKey of [5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is QSMMJXRTQVXJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O5/c1-21(2)30-25-5-4-8-29-27(25)32-9-11-33(12-10-32)28(34)26-20-22-19-23(6-7-24(22)31-26)38-18-17-37-16-15-36-14-13-35-3/h4-8,19-21,30-31H,9-18H2,1-3H3.
What are the key properties of [5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?
[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 525.65 g/mol, XLogP of 3.40, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 121356326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).