About N-[[6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-1H-indol-3-yl]-hydroxymethyl]methanesulfonamide
N-[[6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-1H-indol-3-yl]-hydroxymethyl]methanesulfonamide (PubChem CID 123984736) has the molecular formula C21H25ClN2O5S
and a molecular weight of 452.96 g/mol. Its IUPAC name is N-[[6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-1H-indol-3-yl]-hydroxymethyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[[6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-1H-indol-3-yl]-hydroxymethyl]methanesulfonamide |
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| PubChem CID | 123984736 |
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| Molecular Formula | C21H25ClN2O5S |
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| Molecular Weight | 452.96 g/mol |
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| Exact Mass | 452.12 |
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| IUPAC Name | N-[[6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-1H-indol-3-yl]-hydroxymethyl]methanesulfonamide |
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| SMILES | COc1cc(-c2cc3c(C(O)NS(C)(=O)=O)c[nH]c3cc2Cl)ccc1C(C)(C)CO |
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| InChI | InChI=1S/C21H25ClN2O5S/c1-21(2,11-25)16-6-5-12(7-19(16)29-3)13-8-14-15(20(26)24-30(4,27)28)10-23-18(14)9-17(13)22/h5-10,20,23-26H,11H2,1-4H3 |
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| InChIKey | SIXBNRRLPFDNNF-UHFFFAOYSA-N |
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| XLogP | 3.31 |
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| TPSA | 111.65 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 30 |
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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 | 452.96 |
| LogP ≤ 5 | 3.31 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-1H-indol-3-yl]-hydroxymethyl]methanesulfonamide?
The IUPAC name of N-[[6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-1H-indol-3-yl]-hydroxymethyl]methanesulfonamide (CID 123984736) is N-[[6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-1H-indol-3-yl]-hydroxymethyl]methanesulfonamide.
What is the SMILES notation for N-[[6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-1H-indol-3-yl]-hydroxymethyl]methanesulfonamide?
The canonical SMILES for N-[[6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-1H-indol-3-yl]-hydroxymethyl]methanesulfonamide is COc1cc(-c2cc3c(C(O)NS(C)(=O)=O)c[nH]c3cc2Cl)ccc1C(C)(C)CO.
What is the InChIKey of N-[[6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-1H-indol-3-yl]-hydroxymethyl]methanesulfonamide?
The InChIKey is SIXBNRRLPFDNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-21(2,11-25)16-6-5-12(7-19(16)29-3)13-8-14-15(20(26)24-30(4,27)28)10-23-18(14)9-17(13)22/h5-10,20,23-26H,11H2,1-4H3.
What are the key properties of N-[[6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-1H-indol-3-yl]-hydroxymethyl]methanesulfonamide?
N-[[6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-1H-indol-3-yl]-hydroxymethyl]methanesulfonamide has a molecular weight of 452.96 g/mol, XLogP of 3.31, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-1H-indol-3-yl]-hydroxymethyl]methanesulfonamide is sourced from PubChem (CID 123984736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).