About 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]-2-methylpyrrolidin-1-yl]-2-cyclohexylethanone
1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]-2-methylpyrrolidin-1-yl]-2-cyclohexylethanone (PubChem CID 144921412) has the molecular formula C25H36N4O
and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]-2-methylpyrrolidin-1-yl]-2-cyclohexylethanone.
Molecular Properties
| Compound Name | 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]-2-methylpyrrolidin-1-yl]-2-cyclohexylethanone |
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| PubChem CID | 144921412 |
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| Molecular Formula | C25H36N4O |
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| Molecular Weight | 408.59 g/mol |
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| Exact Mass | 408.29 |
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| IUPAC Name | 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]-2-methylpyrrolidin-1-yl]-2-cyclohexylethanone |
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| SMILES | [H]/N=C/C(=C\N)c1ccc2c(c1)CCN2CC1CC(C)N(C(=O)CC2CCCCC2)C1 |
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| InChI | InChI=1S/C25H36N4O/c1-18-11-20(17-29(18)25(30)12-19-5-3-2-4-6-19)16-28-10-9-22-13-21(7-8-24(22)28)23(14-26)15-27/h7-8,13-15,18-20,26H,2-6,9-12,16-17,27H2,1H3/b23-15+,26-14+ |
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| InChIKey | SJKLPVJMFVBKTC-UHELEBEGSA-N |
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| XLogP | 4.21 |
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| TPSA | 73.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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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 | 408.59 |
| LogP ≤ 5 | 4.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]-2-methylpyrrolidin-1-yl]-2-cyclohexylethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]-2-methylpyrrolidin-1-yl]-2-cyclohexylethanone?
The IUPAC name of 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]-2-methylpyrrolidin-1-yl]-2-cyclohexylethanone (CID 144921412) is 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]-2-methylpyrrolidin-1-yl]-2-cyclohexylethanone.
What is the SMILES notation for 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]-2-methylpyrrolidin-1-yl]-2-cyclohexylethanone?
The canonical SMILES for 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]-2-methylpyrrolidin-1-yl]-2-cyclohexylethanone is [H]/N=C/C(=C\N)c1ccc2c(c1)CCN2CC1CC(C)N(C(=O)CC2CCCCC2)C1.
What is the InChIKey of 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]-2-methylpyrrolidin-1-yl]-2-cyclohexylethanone?
The InChIKey is SJKLPVJMFVBKTC-UHELEBEGSA-N. The full InChI is InChI=1S/C25H36N4O/c1-18-11-20(17-29(18)25(30)12-19-5-3-2-4-6-19)16-28-10-9-22-13-21(7-8-24(22)28)23(14-26)15-27/h7-8,13-15,18-20,26H,2-6,9-12,16-17,27H2,1H3/b23-15+,26-14+.
What are the key properties of 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]-2-methylpyrrolidin-1-yl]-2-cyclohexylethanone?
1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]-2-methylpyrrolidin-1-yl]-2-cyclohexylethanone has a molecular weight of 408.59 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]-2-methylpyrrolidin-1-yl]-2-cyclohexylethanone is sourced from PubChem (CID 144921412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).