About N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfinyl)piperidin-4-yl]indol-6-yl]methyl]-2-(1H-pyrrol-2-yl)acetamide
N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfinyl)piperidin-4-yl]indol-6-yl]methyl]-2-(1H-pyrrol-2-yl)acetamide (PubChem CID 145401469) has the molecular formula C28H28F3N5O2S2
and a molecular weight of 587.69 g/mol. Its IUPAC name is N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfinyl)piperidin-4-yl]indol-6-yl]methyl]-2-(1H-pyrrol-2-yl)acetamide.
Molecular Properties
| Compound Name | N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfinyl)piperidin-4-yl]indol-6-yl]methyl]-2-(1H-pyrrol-2-yl)acetamide |
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| PubChem CID | 145401469 |
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| Molecular Formula | C28H28F3N5O2S2 |
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| Molecular Weight | 587.69 g/mol |
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| Exact Mass | 587.16 |
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| IUPAC Name | N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfinyl)piperidin-4-yl]indol-6-yl]methyl]-2-(1H-pyrrol-2-yl)acetamide |
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| SMILES | NC(=S)c1cccc(-c2cn(C3CCN(S(=O)C(F)(F)F)CC3)c3cc(CNC(=O)Cc4ccc[nH]4)ccc23)c1 |
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| InChI | InChI=1S/C28H28F3N5O2S2/c29-28(30,31)40(38)35-11-8-22(9-12-35)36-17-24(19-3-1-4-20(14-19)27(32)39)23-7-6-18(13-25(23)36)16-34-26(37)15-21-5-2-10-33-21/h1-7,10,13-14,17,22,33H,8-9,11-12,15-16H2,(H2,32,39)(H,34,37) |
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| InChIKey | MNNYFBQFENZEEM-UHFFFAOYSA-N |
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| XLogP | 4.95 |
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| TPSA | 96.15 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 587.69 |
| LogP ≤ 5 | 4.95 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfinyl)piperidin-4-yl]indol-6-yl]methyl]-2-(1H-pyrrol-2-yl)acetamide?
The IUPAC name of N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfinyl)piperidin-4-yl]indol-6-yl]methyl]-2-(1H-pyrrol-2-yl)acetamide (CID 145401469) is N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfinyl)piperidin-4-yl]indol-6-yl]methyl]-2-(1H-pyrrol-2-yl)acetamide.
What is the SMILES notation for N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfinyl)piperidin-4-yl]indol-6-yl]methyl]-2-(1H-pyrrol-2-yl)acetamide?
The canonical SMILES for N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfinyl)piperidin-4-yl]indol-6-yl]methyl]-2-(1H-pyrrol-2-yl)acetamide is NC(=S)c1cccc(-c2cn(C3CCN(S(=O)C(F)(F)F)CC3)c3cc(CNC(=O)Cc4ccc[nH]4)ccc23)c1.
What is the InChIKey of N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfinyl)piperidin-4-yl]indol-6-yl]methyl]-2-(1H-pyrrol-2-yl)acetamide?
The InChIKey is MNNYFBQFENZEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2S2/c29-28(30,31)40(38)35-11-8-22(9-12-35)36-17-24(19-3-1-4-20(14-19)27(32)39)23-7-6-18(13-25(23)36)16-34-26(37)15-21-5-2-10-33-21/h1-7,10,13-14,17,22,33H,8-9,11-12,15-16H2,(H2,32,39)(H,34,37).
What are the key properties of N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfinyl)piperidin-4-yl]indol-6-yl]methyl]-2-(1H-pyrrol-2-yl)acetamide?
N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfinyl)piperidin-4-yl]indol-6-yl]methyl]-2-(1H-pyrrol-2-yl)acetamide has a molecular weight of 587.69 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfinyl)piperidin-4-yl]indol-6-yl]methyl]-2-(1H-pyrrol-2-yl)acetamide is sourced from PubChem (CID 145401469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).