About [3-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(thiophen-2-ylsulfonylamino)phenyl]ethyl]amino]propyl]-1H-indol-7-yl] methanesulfonate
[3-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(thiophen-2-ylsulfonylamino)phenyl]ethyl]amino]propyl]-1H-indol-7-yl] methanesulfonate (PubChem CID 11432806) has the molecular formula C24H27N3O6S3
and a molecular weight of 549.70 g/mol. Its IUPAC name is [3-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(thiophen-2-ylsulfonylamino)phenyl]ethyl]amino]propyl]-1H-indol-7-yl] methanesulfonate.
Molecular Properties
| Compound Name | [3-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(thiophen-2-ylsulfonylamino)phenyl]ethyl]amino]propyl]-1H-indol-7-yl] methanesulfonate |
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| PubChem CID | 11432806 |
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| Molecular Formula | C24H27N3O6S3 |
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| Molecular Weight | 549.70 g/mol |
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| Exact Mass | 549.11 |
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| IUPAC Name | [3-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(thiophen-2-ylsulfonylamino)phenyl]ethyl]amino]propyl]-1H-indol-7-yl] methanesulfonate |
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| SMILES | C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1 |
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| InChI | InChI=1S/C24H27N3O6S3/c1-16(12-18-14-26-24-20(18)8-4-9-22(24)33-35(2,29)30)25-15-21(28)17-6-3-7-19(13-17)27-36(31,32)23-10-5-11-34-23/h3-11,13-14,16,21,25-28H,12,15H2,1-2H3/t16-,21+/m1/s1 |
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| InChIKey | ATOBZBFTPJRCNY-IERDGZPVSA-N |
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| XLogP | 3.62 |
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| TPSA | 137.59 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 549.70 |
| LogP ≤ 5 | 3.62 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(thiophen-2-ylsulfonylamino)phenyl]ethyl]amino]propyl]-1H-indol-7-yl] methanesulfonate?
The IUPAC name of [3-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(thiophen-2-ylsulfonylamino)phenyl]ethyl]amino]propyl]-1H-indol-7-yl] methanesulfonate (CID 11432806) is [3-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(thiophen-2-ylsulfonylamino)phenyl]ethyl]amino]propyl]-1H-indol-7-yl] methanesulfonate.
What is the SMILES notation for [3-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(thiophen-2-ylsulfonylamino)phenyl]ethyl]amino]propyl]-1H-indol-7-yl] methanesulfonate?
The canonical SMILES for [3-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(thiophen-2-ylsulfonylamino)phenyl]ethyl]amino]propyl]-1H-indol-7-yl] methanesulfonate is C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1.
What is the InChIKey of [3-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(thiophen-2-ylsulfonylamino)phenyl]ethyl]amino]propyl]-1H-indol-7-yl] methanesulfonate?
The InChIKey is ATOBZBFTPJRCNY-IERDGZPVSA-N. The full InChI is InChI=1S/C24H27N3O6S3/c1-16(12-18-14-26-24-20(18)8-4-9-22(24)33-35(2,29)30)25-15-21(28)17-6-3-7-19(13-17)27-36(31,32)23-10-5-11-34-23/h3-11,13-14,16,21,25-28H,12,15H2,1-2H3/t16-,21+/m1/s1.
What are the key properties of [3-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(thiophen-2-ylsulfonylamino)phenyl]ethyl]amino]propyl]-1H-indol-7-yl] methanesulfonate?
[3-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(thiophen-2-ylsulfonylamino)phenyl]ethyl]amino]propyl]-1H-indol-7-yl] methanesulfonate has a molecular weight of 549.70 g/mol, XLogP of 3.62, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(thiophen-2-ylsulfonylamino)phenyl]ethyl]amino]propyl]-1H-indol-7-yl] methanesulfonate is sourced from PubChem (CID 11432806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).