About (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid (PubChem CID 137374803) has the molecular formula C28H18F6N2O3
and a molecular weight of 544.45 g/mol. Its IUPAC name is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid |
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| PubChem CID | 137374803 |
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| Molecular Formula | C28H18F6N2O3 |
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| Molecular Weight | 544.45 g/mol |
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| Exact Mass | 544.12 |
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| IUPAC Name | (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid |
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| SMILES | N#C/C(=C\c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(OCc3ccccc3)ccc12)C(=O)O |
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| InChI | InChI=1S/C28H18F6N2O3/c29-27(30,31)21-8-18(9-22(11-21)28(32,33)34)14-36-15-20(10-19(13-35)26(37)38)24-7-6-23(12-25(24)36)39-16-17-4-2-1-3-5-17/h1-12,15H,14,16H2,(H,37,38)/b19-10+ |
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| InChIKey | ZGPUDNOJAOFDIU-VXLYETTFSA-N |
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| XLogP | 7.30 |
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| TPSA | 75.25 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.45 |
| LogP ≤ 5 | 7.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid (CID 137374803) is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid is N#C/C(=C\c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(OCc3ccccc3)ccc12)C(=O)O.
What is the InChIKey of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is ZGPUDNOJAOFDIU-VXLYETTFSA-N. The full InChI is InChI=1S/C28H18F6N2O3/c29-27(30,31)21-8-18(9-22(11-21)28(32,33)34)14-36-15-20(10-19(13-35)26(37)38)24-7-6-23(12-25(24)36)39-16-17-4-2-1-3-5-17/h1-12,15H,14,16H2,(H,37,38)/b19-10+.
What are the key properties of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 544.45 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 137374803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).