About [5-methoxy-7-[5-[[2-methoxyethyl(methyl)amino]methyl]-1H-indol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate
[5-methoxy-7-[5-[[2-methoxyethyl(methyl)amino]methyl]-1H-indol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate (PubChem CID 87470369) has the molecular formula C23H27N3O6S
and a molecular weight of 473.55 g/mol. Its IUPAC name is [5-methoxy-7-[5-[[2-methoxyethyl(methyl)amino]methyl]-1H-indol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate.
Molecular Properties
| Compound Name | [5-methoxy-7-[5-[[2-methoxyethyl(methyl)amino]methyl]-1H-indol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate |
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| PubChem CID | 87470369 |
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| Molecular Formula | C23H27N3O6S |
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| Molecular Weight | 473.55 g/mol |
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| Exact Mass | 473.16 |
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| IUPAC Name | [5-methoxy-7-[5-[[2-methoxyethyl(methyl)amino]methyl]-1H-indol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate |
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| SMILES | COCCN(C)Cc1ccc2[nH]c(-c3cc(OC)c(OS(C)(=O)=O)c4c3C(=O)NC4)cc2c1 |
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| InChI | InChI=1S/C23H27N3O6S/c1-26(7-8-30-2)13-14-5-6-18-15(9-14)10-19(25-18)16-11-20(31-3)22(32-33(4,28)29)17-12-24-23(27)21(16)17/h5-6,9-11,25H,7-8,12-13H2,1-4H3,(H,24,27) |
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| InChIKey | YTHXQZUCROSDJJ-UHFFFAOYSA-N |
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| XLogP | 2.50 |
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| TPSA | 109.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 473.55 |
| LogP ≤ 5 | 2.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 [5-methoxy-7-[5-[[2-methoxyethyl(methyl)amino]methyl]-1H-indol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate?
The IUPAC name of [5-methoxy-7-[5-[[2-methoxyethyl(methyl)amino]methyl]-1H-indol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate (CID 87470369) is [5-methoxy-7-[5-[[2-methoxyethyl(methyl)amino]methyl]-1H-indol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate.
What is the SMILES notation for [5-methoxy-7-[5-[[2-methoxyethyl(methyl)amino]methyl]-1H-indol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate?
The canonical SMILES for [5-methoxy-7-[5-[[2-methoxyethyl(methyl)amino]methyl]-1H-indol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate is COCCN(C)Cc1ccc2[nH]c(-c3cc(OC)c(OS(C)(=O)=O)c4c3C(=O)NC4)cc2c1.
What is the InChIKey of [5-methoxy-7-[5-[[2-methoxyethyl(methyl)amino]methyl]-1H-indol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate?
The InChIKey is YTHXQZUCROSDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-26(7-8-30-2)13-14-5-6-18-15(9-14)10-19(25-18)16-11-20(31-3)22(32-33(4,28)29)17-12-24-23(27)21(16)17/h5-6,9-11,25H,7-8,12-13H2,1-4H3,(H,24,27).
What are the key properties of [5-methoxy-7-[5-[[2-methoxyethyl(methyl)amino]methyl]-1H-indol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate?
[5-methoxy-7-[5-[[2-methoxyethyl(methyl)amino]methyl]-1H-indol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate has a molecular weight of 473.55 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-7-[5-[[2-methoxyethyl(methyl)amino]methyl]-1H-indol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate is sourced from PubChem (CID 87470369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).