About ethyl 4-[[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoylamino]butanoate
ethyl 4-[[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoylamino]butanoate (PubChem CID 71075638) has the molecular formula C35H41FN6O8
and a molecular weight of 692.74 g/mol. Its IUPAC name is ethyl 4-[[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoylamino]butanoate.
Molecular Properties
| Compound Name | ethyl 4-[[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoylamino]butanoate |
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| PubChem CID | 71075638 |
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| Molecular Formula | C35H41FN6O8 |
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| Molecular Weight | 692.74 g/mol |
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| Exact Mass | 692.30 |
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| IUPAC Name | ethyl 4-[[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoylamino]butanoate |
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| SMILES | CCOC(=O)CCCNC(=O)N=C(c1ccccc1)N1CCN(C(=O)C(=O)c2cn(C(=O)NCCCC(=O)OCC)c3cccc(F)c23)CC1 |
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| InChI | InChI=1S/C35H41FN6O8/c1-3-49-28(43)15-9-17-37-34(47)39-32(24-11-6-5-7-12-24)40-19-21-41(22-20-40)33(46)31(45)25-23-42(27-14-8-13-26(36)30(25)27)35(48)38-18-10-16-29(44)50-4-2/h5-8,11-14,23H,3-4,9-10,15-22H2,1-2H3,(H,37,47)(H,38,48) |
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| InChIKey | UORGRCSPXLKJIE-UHFFFAOYSA-N |
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| XLogP | 3.51 |
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| TPSA | 168.71 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 692.74 |
| LogP ≤ 5 | 3.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Analyze ethyl 4-[[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoylamino]butanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethyl 4-[[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoylamino]butanoate?
The IUPAC name of ethyl 4-[[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoylamino]butanoate (CID 71075638) is ethyl 4-[[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoylamino]butanoate.
What is the SMILES notation for ethyl 4-[[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoylamino]butanoate?
The canonical SMILES for ethyl 4-[[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoylamino]butanoate is CCOC(=O)CCCNC(=O)N=C(c1ccccc1)N1CCN(C(=O)C(=O)c2cn(C(=O)NCCCC(=O)OCC)c3cccc(F)c23)CC1.
What is the InChIKey of ethyl 4-[[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoylamino]butanoate?
The InChIKey is UORGRCSPXLKJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN6O8/c1-3-49-28(43)15-9-17-37-34(47)39-32(24-11-6-5-7-12-24)40-19-21-41(22-20-40)33(46)31(45)25-23-42(27-14-8-13-26(36)30(25)27)35(48)38-18-10-16-29(44)50-4-2/h5-8,11-14,23H,3-4,9-10,15-22H2,1-2H3,(H,37,47)(H,38,48).
What are the key properties of ethyl 4-[[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoylamino]butanoate?
ethyl 4-[[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoylamino]butanoate has a molecular weight of 692.74 g/mol, XLogP of 3.51, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoylamino]butanoate is sourced from PubChem (CID 71075638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).