About 2-[(Z)-[amino-[4-(2-fluorophenoxy)-3-methylphenyl]hydrazinylidene]methyl]-1-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]prop-2-en-1-one
2-[(Z)-[amino-[4-(2-fluorophenoxy)-3-methylphenyl]hydrazinylidene]methyl]-1-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]prop-2-en-1-one (PubChem CID 145211874) has the molecular formula C37H40FN7O3
and a molecular weight of 649.77 g/mol. Its IUPAC name is 2-[(Z)-[amino-[4-(2-fluorophenoxy)-3-methylphenyl]hydrazinylidene]methyl]-1-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 2-[(Z)-[amino-[4-(2-fluorophenoxy)-3-methylphenyl]hydrazinylidene]methyl]-1-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]prop-2-en-1-one |
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| PubChem CID | 145211874 |
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| Molecular Formula | C37H40FN7O3 |
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| Molecular Weight | 649.77 g/mol |
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| Exact Mass | 649.32 |
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| IUPAC Name | 2-[(Z)-[amino-[4-(2-fluorophenoxy)-3-methylphenyl]hydrazinylidene]methyl]-1-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]prop-2-en-1-one |
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| SMILES | C=C(/C=N\N(N)c1ccc(Oc2ccccc2F)c(C)c1)C(=O)c1cc2cc(OC3CCN(C(C)C)CC3)c(-c3cnn(C)c3)cc2[nH]1 |
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| InChI | InChI=1S/C37H40FN7O3/c1-23(2)44-14-12-29(13-15-44)47-36-18-26-17-33(42-32(26)19-30(36)27-21-40-43(5)22-27)37(46)25(4)20-41-45(39)28-10-11-34(24(3)16-28)48-35-9-7-6-8-31(35)38/h6-11,16-23,29,42H,4,12-15,39H2,1-3,5H3/b41-20- |
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| InChIKey | KKXZRNSVIRKEOL-CHSRVYTFSA-N |
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| XLogP | 7.16 |
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| TPSA | 114.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 649.77 |
| LogP ≤ 5 | 7.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(Z)-[amino-[4-(2-fluorophenoxy)-3-methylphenyl]hydrazinylidene]methyl]-1-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]prop-2-en-1-one?
The IUPAC name of 2-[(Z)-[amino-[4-(2-fluorophenoxy)-3-methylphenyl]hydrazinylidene]methyl]-1-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]prop-2-en-1-one (CID 145211874) is 2-[(Z)-[amino-[4-(2-fluorophenoxy)-3-methylphenyl]hydrazinylidene]methyl]-1-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]prop-2-en-1-one.
What is the SMILES notation for 2-[(Z)-[amino-[4-(2-fluorophenoxy)-3-methylphenyl]hydrazinylidene]methyl]-1-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]prop-2-en-1-one?
The canonical SMILES for 2-[(Z)-[amino-[4-(2-fluorophenoxy)-3-methylphenyl]hydrazinylidene]methyl]-1-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]prop-2-en-1-one is C=C(/C=N\N(N)c1ccc(Oc2ccccc2F)c(C)c1)C(=O)c1cc2cc(OC3CCN(C(C)C)CC3)c(-c3cnn(C)c3)cc2[nH]1.
What is the InChIKey of 2-[(Z)-[amino-[4-(2-fluorophenoxy)-3-methylphenyl]hydrazinylidene]methyl]-1-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]prop-2-en-1-one?
The InChIKey is KKXZRNSVIRKEOL-CHSRVYTFSA-N. The full InChI is InChI=1S/C37H40FN7O3/c1-23(2)44-14-12-29(13-15-44)47-36-18-26-17-33(42-32(26)19-30(36)27-21-40-43(5)22-27)37(46)25(4)20-41-45(39)28-10-11-34(24(3)16-28)48-35-9-7-6-8-31(35)38/h6-11,16-23,29,42H,4,12-15,39H2,1-3,5H3/b41-20-.
What are the key properties of 2-[(Z)-[amino-[4-(2-fluorophenoxy)-3-methylphenyl]hydrazinylidene]methyl]-1-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]prop-2-en-1-one?
2-[(Z)-[amino-[4-(2-fluorophenoxy)-3-methylphenyl]hydrazinylidene]methyl]-1-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]prop-2-en-1-one has a molecular weight of 649.77 g/mol, XLogP of 7.16, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[amino-[4-(2-fluorophenoxy)-3-methylphenyl]hydrazinylidene]methyl]-1-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 145211874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).