About (E)-3-[4-[[1-[[3-cyclopentyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
(E)-3-[4-[[1-[[3-cyclopentyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid (PubChem CID 71452089) has the molecular formula C34H35N3O5
and a molecular weight of 565.67 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[3-cyclopentyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[[1-[[3-cyclopentyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid |
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| PubChem CID | 71452089 |
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| Molecular Formula | C34H35N3O5 |
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| Molecular Weight | 565.67 g/mol |
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| Exact Mass | 565.26 |
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| IUPAC Name | (E)-3-[4-[[1-[[3-cyclopentyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid |
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| SMILES | C/C(=C\c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccoc5)n(C)c4c3)CCC2)cc1)C(=O)O |
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| InChI | InChI=1S/C34H35N3O5/c1-21(32(39)40)18-22-8-11-26(12-9-22)35-33(41)34(15-5-16-34)36-31(38)24-10-13-27-28(19-24)37(2)30(25-14-17-42-20-25)29(27)23-6-3-4-7-23/h8-14,17-20,23H,3-7,15-16H2,1-2H3,(H,35,41)(H,36,38)(H,39,40)/b21-18+ |
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| InChIKey | WVNOHJJUUVJAQM-DYTRJAOYSA-N |
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| XLogP | 6.88 |
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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 | 8 |
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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 | 565.67 |
| LogP ≤ 5 | 6.88 |
| 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-[[1-[[3-cyclopentyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-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-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[[3-cyclopentyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid (CID 71452089) is (E)-3-[4-[[1-[[3-cyclopentyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[[3-cyclopentyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[[3-cyclopentyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccoc5)n(C)c4c3)CCC2)cc1)C(=O)O.
What is the InChIKey of (E)-3-[4-[[1-[[3-cyclopentyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is WVNOHJJUUVJAQM-DYTRJAOYSA-N. The full InChI is InChI=1S/C34H35N3O5/c1-21(32(39)40)18-22-8-11-26(12-9-22)35-33(41)34(15-5-16-34)36-31(38)24-10-13-27-28(19-24)37(2)30(25-14-17-42-20-25)29(27)23-6-3-4-7-23/h8-14,17-20,23H,3-7,15-16H2,1-2H3,(H,35,41)(H,36,38)(H,39,40)/b21-18+.
What are the key properties of (E)-3-[4-[[1-[[3-cyclopentyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[[1-[[3-cyclopentyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 565.67 g/mol, XLogP of 6.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[[3-cyclopentyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 71452089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).