About (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxyphenyl]prop-2-enoic acid
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxyphenyl]prop-2-enoic acid (PubChem CID 11721295) has the molecular formula C35H36N4O5
and a molecular weight of 592.70 g/mol. Its IUPAC name is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxyphenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxyphenyl]prop-2-enoic acid |
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| PubChem CID | 11721295 |
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| Molecular Formula | C35H36N4O5 |
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| Molecular Weight | 592.70 g/mol |
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| Exact Mass | 592.27 |
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| IUPAC Name | (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxyphenyl]prop-2-enoic acid |
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| SMILES | COc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O |
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| InChI | InChI=1S/C35H36N4O5/c1-39-28-20-24(12-15-26(28)31(23-8-3-4-9-23)32(39)27-10-5-6-19-36-27)33(42)38-35(17-7-18-35)34(43)37-25-14-11-22(13-16-30(40)41)29(21-25)44-2/h5-6,10-16,19-21,23H,3-4,7-9,17-18H2,1-2H3,(H,37,43)(H,38,42)(H,40,41)/b16-13+ |
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| InChIKey | FJRYTTUZWOISRJ-DTQAZKPQSA-N |
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| XLogP | 6.30 |
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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 | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 592.70 |
| LogP ≤ 5 | 6.30 |
| 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-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxyphenyl]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-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxyphenyl]prop-2-enoic acid (CID 11721295) is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxyphenyl]prop-2-enoic acid is COc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxyphenyl]prop-2-enoic acid?
The InChIKey is FJRYTTUZWOISRJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C35H36N4O5/c1-39-28-20-24(12-15-26(28)31(23-8-3-4-9-23)32(39)27-10-5-6-19-36-27)33(42)38-35(17-7-18-35)34(43)37-25-14-11-22(13-16-30(40)41)29(21-25)44-2/h5-6,10-16,19-21,23H,3-4,7-9,17-18H2,1-2H3,(H,37,43)(H,38,42)(H,40,41)/b16-13+.
What are the key properties of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxyphenyl]prop-2-enoic acid has a molecular weight of 592.70 g/mol, XLogP of 6.30, 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-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 11721295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).