About 1-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]-1-hydroxyurea
1-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]-1-hydroxyurea (PubChem CID 15042078) has the molecular formula C28H38ClN3O2S
and a molecular weight of 516.15 g/mol. Its IUPAC name is 1-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]-1-hydroxyurea.
Molecular Properties
| Compound Name | 1-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]-1-hydroxyurea |
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| PubChem CID | 15042078 |
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| Molecular Formula | C28H38ClN3O2S |
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| Molecular Weight | 516.15 g/mol |
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| Exact Mass | 515.24 |
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| IUPAC Name | 1-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]-1-hydroxyurea |
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| SMILES | CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)CN(O)C(N)=O)n2Cc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C28H38ClN3O2S/c1-18(2)20-10-13-23-22(14-20)25(35-27(3,4)5)24(15-28(6,7)17-32(34)26(30)33)31(23)16-19-8-11-21(29)12-9-19/h8-14,18,34H,15-17H2,1-7H3,(H2,30,33) |
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| InChIKey | AIIZMHYSVIPRCK-UHFFFAOYSA-N |
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| XLogP | 7.70 |
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| TPSA | 71.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.15 |
| LogP ≤ 5 | 7.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]-1-hydroxyurea?
The IUPAC name of 1-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]-1-hydroxyurea (CID 15042078) is 1-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]-1-hydroxyurea.
What is the SMILES notation for 1-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]-1-hydroxyurea?
The canonical SMILES for 1-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]-1-hydroxyurea is CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)CN(O)C(N)=O)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]-1-hydroxyurea?
The InChIKey is AIIZMHYSVIPRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O2S/c1-18(2)20-10-13-23-22(14-20)25(35-27(3,4)5)24(15-28(6,7)17-32(34)26(30)33)31(23)16-19-8-11-21(29)12-9-19/h8-14,18,34H,15-17H2,1-7H3,(H2,30,33).
What are the key properties of 1-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]-1-hydroxyurea?
1-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]-1-hydroxyurea has a molecular weight of 516.15 g/mol, XLogP of 7.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]-1-hydroxyurea is sourced from PubChem (CID 15042078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).