About (E)-3-[4-[[2-[[3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
(E)-3-[4-[[2-[[3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54580764) has the molecular formula C34H37N3O5
and a molecular weight of 567.69 g/mol. Its IUPAC name is (E)-3-[4-[[2-[[3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[[2-[[3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid |
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| PubChem CID | 54580764 |
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| Molecular Formula | C34H37N3O5 |
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| Molecular Weight | 567.69 g/mol |
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| Exact Mass | 567.27 |
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| IUPAC Name | (E)-3-[4-[[2-[[3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid |
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| SMILES | CCn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21 |
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| InChI | InChI=1S/C34H37N3O5/c1-4-37-28-20-24(13-16-27(28)30(23-8-6-5-7-9-23)31(37)25-18-19-42-21-25)32(40)36-34(2,3)33(41)35-26-14-10-22(11-15-26)12-17-29(38)39/h10-21,23H,4-9H2,1-3H3,(H,35,41)(H,36,40)(H,38,39)/b17-12+ |
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| InChIKey | YOECBZVKOXPFLW-SFQUDFHCSA-N |
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| XLogP | 7.21 |
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| TPSA | 113.57 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.69 |
| LogP ≤ 5 | 7.21 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-3-[4-[[2-[[3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[4-[[2-[[3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[[3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 54580764) is (E)-3-[4-[[2-[[3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[[3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[[3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is CCn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21.
What is the InChIKey of (E)-3-[4-[[2-[[3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is YOECBZVKOXPFLW-SFQUDFHCSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-4-37-28-20-24(13-16-27(28)30(23-8-6-5-7-9-23)31(37)25-18-19-42-21-25)32(40)36-34(2,3)33(41)35-26-14-10-22(11-15-26)12-17-29(38)39/h10-21,23H,4-9H2,1-3H3,(H,35,41)(H,36,40)(H,38,39)/b17-12+.
What are the key properties of (E)-3-[4-[[2-[[3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[[3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 567.69 g/mol, XLogP of 7.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[[3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54580764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).