About (E)-3-[4-[[1-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
(E)-3-[4-[[1-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71462828) has the molecular formula C36H38N4O5
and a molecular weight of 606.72 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[[1-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid |
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| PubChem CID | 71462828 |
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| Molecular Formula | C36H38N4O5 |
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| Molecular Weight | 606.72 g/mol |
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| Exact Mass | 606.28 |
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| IUPAC Name | (E)-3-[4-[[1-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid |
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| SMILES | COc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCCC4)cc3n2C)nc1 |
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| InChI | InChI=1S/C36H38N4O5/c1-40-30-21-25(12-16-28(30)32(24-7-3-4-8-24)33(40)29-17-15-27(45-2)22-37-29)34(43)39-36(19-5-6-20-36)35(44)38-26-13-9-23(10-14-26)11-18-31(41)42/h9-18,21-22,24H,3-8,19-20H2,1-2H3,(H,38,44)(H,39,43)(H,41,42)/b18-11+ |
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| InChIKey | DNHBIDUOJYUSMX-WOJGMQOQSA-N |
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| XLogP | 6.69 |
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| TPSA | 122.55 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 606.72 |
| LogP ≤ 5 | 6.69 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-3-[4-[[1-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[4-[[1-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 71462828) is (E)-3-[4-[[1-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is COc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCCC4)cc3n2C)nc1.
What is the InChIKey of (E)-3-[4-[[1-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is DNHBIDUOJYUSMX-WOJGMQOQSA-N. The full InChI is InChI=1S/C36H38N4O5/c1-40-30-21-25(12-16-28(30)32(24-7-3-4-8-24)33(40)29-17-15-27(45-2)22-37-29)34(43)39-36(19-5-6-20-36)35(44)38-26-13-9-23(10-14-26)11-18-31(41)42/h9-18,21-22,24H,3-8,19-20H2,1-2H3,(H,38,44)(H,39,43)(H,41,42)/b18-11+.
What are the key properties of (E)-3-[4-[[1-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 606.72 g/mol, XLogP of 6.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71462828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).