About 3-[1-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-N-methyl-1H-indole-5-carboxamide
3-[1-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-N-methyl-1H-indole-5-carboxamide (PubChem CID 44534178) has the molecular formula C31H37ClN4O2
and a molecular weight of 533.12 g/mol. Its IUPAC name is 3-[1-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-N-methyl-1H-indole-5-carboxamide.
Molecular Properties
| Compound Name | 3-[1-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-N-methyl-1H-indole-5-carboxamide |
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| PubChem CID | 44534178 |
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| Molecular Formula | C31H37ClN4O2 |
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| Molecular Weight | 533.12 g/mol |
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| Exact Mass | 532.26 |
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| IUPAC Name | 3-[1-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-N-methyl-1H-indole-5-carboxamide |
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| SMILES | CNC(=O)c1ccc2[nH]cc(C3CCN(CC4CCC(NC(=O)/C=C/c5ccccc5Cl)CC4)CC3)c2c1 |
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| InChI | InChI=1S/C31H37ClN4O2/c1-33-31(38)24-8-12-29-26(18-24)27(19-34-29)22-14-16-36(17-15-22)20-21-6-10-25(11-7-21)35-30(37)13-9-23-4-2-3-5-28(23)32/h2-5,8-9,12-13,18-19,21-22,25,34H,6-7,10-11,14-17,20H2,1H3,(H,33,38)(H,35,37)/b13-9+ |
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| InChIKey | JUPRWEBZFXRVTP-UKTHLTGXSA-N |
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| XLogP | 5.75 |
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| TPSA | 77.23 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 533.12 |
| LogP ≤ 5 | 5.75 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[1-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-N-methyl-1H-indole-5-carboxamide?
The IUPAC name of 3-[1-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-N-methyl-1H-indole-5-carboxamide (CID 44534178) is 3-[1-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-N-methyl-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[1-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-N-methyl-1H-indole-5-carboxamide?
The canonical SMILES for 3-[1-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-N-methyl-1H-indole-5-carboxamide is CNC(=O)c1ccc2[nH]cc(C3CCN(CC4CCC(NC(=O)/C=C/c5ccccc5Cl)CC4)CC3)c2c1.
What is the InChIKey of 3-[1-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-N-methyl-1H-indole-5-carboxamide?
The InChIKey is JUPRWEBZFXRVTP-UKTHLTGXSA-N. The full InChI is InChI=1S/C31H37ClN4O2/c1-33-31(38)24-8-12-29-26(18-24)27(19-34-29)22-14-16-36(17-15-22)20-21-6-10-25(11-7-21)35-30(37)13-9-23-4-2-3-5-28(23)32/h2-5,8-9,12-13,18-19,21-22,25,34H,6-7,10-11,14-17,20H2,1H3,(H,33,38)(H,35,37)/b13-9+.
What are the key properties of 3-[1-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-N-methyl-1H-indole-5-carboxamide?
3-[1-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-N-methyl-1H-indole-5-carboxamide has a molecular weight of 533.12 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-N-methyl-1H-indole-5-carboxamide is sourced from PubChem (CID 44534178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).