About (E)-3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-N-methoxy-2,2-dimethylpropan-1-imine
(E)-3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-N-methoxy-2,2-dimethylpropan-1-imine (PubChem CID 118718380) has the molecular formula C28H37ClN2OS
and a molecular weight of 485.14 g/mol. Its IUPAC name is (E)-3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-N-methoxy-2,2-dimethylpropan-1-imine.
Molecular Properties
| Compound Name | (E)-3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-N-methoxy-2,2-dimethylpropan-1-imine |
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| PubChem CID | 118718380 |
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| Molecular Formula | C28H37ClN2OS |
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| Molecular Weight | 485.14 g/mol |
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| Exact Mass | 484.23 |
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| IUPAC Name | (E)-3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-N-methoxy-2,2-dimethylpropan-1-imine |
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| SMILES | CO/N=C/C(C)(C)Cc1c(SC(C)(C)C)c2cc(C(C)C)ccc2n1Cc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C28H37ClN2OS/c1-19(2)21-11-14-24-23(15-21)26(33-27(3,4)5)25(16-28(6,7)18-30-32-8)31(24)17-20-9-12-22(29)13-10-20/h9-15,18-19H,16-17H2,1-8H3/b30-18+ |
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| InChIKey | YZXCPLSJRJBICB-UXHLAJHPSA-N |
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| XLogP | 8.56 |
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| TPSA | 26.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 485.14 |
| LogP ≤ 5 | 8.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', '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 (E)-3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-N-methoxy-2,2-dimethylpropan-1-imine?
The IUPAC name of (E)-3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-N-methoxy-2,2-dimethylpropan-1-imine (CID 118718380) is (E)-3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-N-methoxy-2,2-dimethylpropan-1-imine.
What is the SMILES notation for (E)-3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-N-methoxy-2,2-dimethylpropan-1-imine?
The canonical SMILES for (E)-3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-N-methoxy-2,2-dimethylpropan-1-imine is CO/N=C/C(C)(C)Cc1c(SC(C)(C)C)c2cc(C(C)C)ccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-N-methoxy-2,2-dimethylpropan-1-imine?
The InChIKey is YZXCPLSJRJBICB-UXHLAJHPSA-N. The full InChI is InChI=1S/C28H37ClN2OS/c1-19(2)21-11-14-24-23(15-21)26(33-27(3,4)5)25(16-28(6,7)18-30-32-8)31(24)17-20-9-12-22(29)13-10-20/h9-15,18-19H,16-17H2,1-8H3/b30-18+.
What are the key properties of (E)-3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-N-methoxy-2,2-dimethylpropan-1-imine?
(E)-3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-N-methoxy-2,2-dimethylpropan-1-imine has a molecular weight of 485.14 g/mol, XLogP of 8.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-N-methoxy-2,2-dimethylpropan-1-imine is sourced from PubChem (CID 118718380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).