About tert-butyl N-[2-(1H-indol-3-yl)ethyl]-N-[[4-[3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propyl]phenyl]methyl]carbamate
tert-butyl N-[2-(1H-indol-3-yl)ethyl]-N-[[4-[3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propyl]phenyl]methyl]carbamate (PubChem CID 155541419) has the molecular formula C33H38N4O3
and a molecular weight of 538.69 g/mol. Its IUPAC name is tert-butyl N-[2-(1H-indol-3-yl)ethyl]-N-[[4-[3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propyl]phenyl]methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-(1H-indol-3-yl)ethyl]-N-[[4-[3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propyl]phenyl]methyl]carbamate |
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| PubChem CID | 155541419 |
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| Molecular Formula | C33H38N4O3 |
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| Molecular Weight | 538.69 g/mol |
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| Exact Mass | 538.29 |
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| IUPAC Name | tert-butyl N-[2-(1H-indol-3-yl)ethyl]-N-[[4-[3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propyl]phenyl]methyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(CCCNC(=O)/C=C/c2cccnc2)cc1 |
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| InChI | InChI=1S/C33H38N4O3/c1-33(2,3)40-32(39)37(21-18-28-23-36-30-11-5-4-10-29(28)30)24-27-14-12-25(13-15-27)8-7-20-35-31(38)17-16-26-9-6-19-34-22-26/h4-6,9-17,19,22-23,36H,7-8,18,20-21,24H2,1-3H3,(H,35,38)/b17-16+ |
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| InChIKey | SALUURVWUCOFCQ-WUKNDPDISA-N |
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| XLogP | 6.30 |
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| TPSA | 87.32 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 538.69 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-(1H-indol-3-yl)ethyl]-N-[[4-[3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1H-indol-3-yl)ethyl]-N-[[4-[3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propyl]phenyl]methyl]carbamate (CID 155541419) is tert-butyl N-[2-(1H-indol-3-yl)ethyl]-N-[[4-[3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1H-indol-3-yl)ethyl]-N-[[4-[3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1H-indol-3-yl)ethyl]-N-[[4-[3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(CCCNC(=O)/C=C/c2cccnc2)cc1.
What is the InChIKey of tert-butyl N-[2-(1H-indol-3-yl)ethyl]-N-[[4-[3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propyl]phenyl]methyl]carbamate?
The InChIKey is SALUURVWUCOFCQ-WUKNDPDISA-N. The full InChI is InChI=1S/C33H38N4O3/c1-33(2,3)40-32(39)37(21-18-28-23-36-30-11-5-4-10-29(28)30)24-27-14-12-25(13-15-27)8-7-20-35-31(38)17-16-26-9-6-19-34-22-26/h4-6,9-17,19,22-23,36H,7-8,18,20-21,24H2,1-3H3,(H,35,38)/b17-16+.
What are the key properties of tert-butyl N-[2-(1H-indol-3-yl)ethyl]-N-[[4-[3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propyl]phenyl]methyl]carbamate?
tert-butyl N-[2-(1H-indol-3-yl)ethyl]-N-[[4-[3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propyl]phenyl]methyl]carbamate has a molecular weight of 538.69 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1H-indol-3-yl)ethyl]-N-[[4-[3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propyl]phenyl]methyl]carbamate is sourced from PubChem (CID 155541419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).