About (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
(E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 10280418) has the molecular formula C32H33N3O5
and a molecular weight of 539.63 g/mol. Its IUPAC name is (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid |
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| PubChem CID | 10280418 |
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| Molecular Formula | C32H33N3O5 |
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| Molecular Weight | 539.63 g/mol |
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| Exact Mass | 539.24 |
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| IUPAC Name | (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid |
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| SMILES | CC(C)(NC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)[nH]c2c1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1 |
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| InChI | InChI=1S/C32H33N3O5/c1-32(2,31(39)33-24-12-8-20(9-13-24)10-15-27(36)37)35-30(38)22-11-14-25-26(18-22)34-29(23-16-17-40-19-23)28(25)21-6-4-3-5-7-21/h8-19,21,34H,3-7H2,1-2H3,(H,33,39)(H,35,38)(H,36,37)/b15-10+ |
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| InChIKey | SEJVGBWROZKVDP-XNTDXEJSSA-N |
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| XLogP | 6.72 |
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| TPSA | 124.43 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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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 | 539.63 |
| LogP ≤ 5 | 6.72 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
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 (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 10280418) is (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is CC(C)(NC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)[nH]c2c1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is SEJVGBWROZKVDP-XNTDXEJSSA-N. The full InChI is InChI=1S/C32H33N3O5/c1-32(2,31(39)33-24-12-8-20(9-13-24)10-15-27(36)37)35-30(38)22-11-14-25-26(18-22)34-29(23-16-17-40-19-23)28(25)21-6-4-3-5-7-21/h8-19,21,34H,3-7H2,1-2H3,(H,33,39)(H,35,38)(H,36,37)/b15-10+.
What are the key properties of (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 539.63 g/mol, XLogP of 6.72, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 10280418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).