About 3-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]amino]propan-1-ol
3-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]amino]propan-1-ol (PubChem CID 15042063) has the molecular formula C30H43ClN2OS
and a molecular weight of 515.21 g/mol. Its IUPAC name is 3-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]amino]propan-1-ol.
Molecular Properties
| Compound Name | 3-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]amino]propan-1-ol |
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| PubChem CID | 15042063 |
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| Molecular Formula | C30H43ClN2OS |
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| Molecular Weight | 515.21 g/mol |
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| Exact Mass | 514.28 |
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| IUPAC Name | 3-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]amino]propan-1-ol |
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| SMILES | CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)CNCCCO)n2Cc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C30H43ClN2OS/c1-21(2)23-11-14-26-25(17-23)28(35-29(3,4)5)27(18-30(6,7)20-32-15-8-16-34)33(26)19-22-9-12-24(31)13-10-22/h9-14,17,21,32,34H,8,15-16,18-20H2,1-7H3 |
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| InChIKey | MTUYEDAOTOYINR-UHFFFAOYSA-N |
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| XLogP | 7.90 |
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| TPSA | 37.19 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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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 | 515.21 |
| LogP ≤ 5 | 7.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]amino]propan-1-ol?
The IUPAC name of 3-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]amino]propan-1-ol (CID 15042063) is 3-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]amino]propan-1-ol?
The canonical SMILES for 3-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]amino]propan-1-ol is CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)CNCCCO)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]amino]propan-1-ol?
The InChIKey is MTUYEDAOTOYINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43ClN2OS/c1-21(2)23-11-14-26-25(17-23)28(35-29(3,4)5)27(18-30(6,7)20-32-15-8-16-34)33(26)19-22-9-12-24(31)13-10-22/h9-14,17,21,32,34H,8,15-16,18-20H2,1-7H3.
What are the key properties of 3-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]amino]propan-1-ol?
3-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]amino]propan-1-ol has a molecular weight of 515.21 g/mol, XLogP of 7.90, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropyl]amino]propan-1-ol is sourced from PubChem (CID 15042063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).