About (E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid
(E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid (PubChem CID 118367878) has the molecular formula C29H28FN3O3
and a molecular weight of 485.56 g/mol. Its IUPAC name is (E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid |
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| PubChem CID | 118367878 |
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| Molecular Formula | C29H28FN3O3 |
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| Molecular Weight | 485.56 g/mol |
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| Exact Mass | 485.21 |
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| IUPAC Name | (E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid |
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| SMILES | Cn1ncc2cc3cccc(CN(C(=O)C4CCCCC4)c4cccc(/C=C/C(=O)O)c4)c3c(F)c21 |
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| InChI | InChI=1S/C29H28FN3O3/c1-32-28-23(17-31-32)16-21-10-6-11-22(26(21)27(28)30)18-33(29(36)20-8-3-2-4-9-20)24-12-5-7-19(15-24)13-14-25(34)35/h5-7,10-17,20H,2-4,8-9,18H2,1H3,(H,34,35)/b14-13+ |
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| InChIKey | RDPVXTZIFQORTJ-BUHFOSPRSA-N |
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| XLogP | 6.08 |
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| TPSA | 75.43 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 485.56 |
| LogP ≤ 5 | 6.08 |
| H-Bond Donors ≤ 5 | 1 |
| 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-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid (CID 118367878) is (E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid is Cn1ncc2cc3cccc(CN(C(=O)C4CCCCC4)c4cccc(/C=C/C(=O)O)c4)c3c(F)c21.
What is the InChIKey of (E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is RDPVXTZIFQORTJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-32-28-23(17-31-32)16-21-10-6-11-22(26(21)27(28)30)18-33(29(36)20-8-3-2-4-9-20)24-12-5-7-19(15-24)13-14-25(34)35/h5-7,10-17,20H,2-4,8-9,18H2,1H3,(H,34,35)/b14-13+.
What are the key properties of (E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 485.56 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118367878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).