About 2'-[3-[(E)-2-[4-(2-morpholin-4-ylethoxy)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
2'-[3-[(E)-2-[4-(2-morpholin-4-ylethoxy)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 91522224) has the molecular formula C31H30N4O3
and a molecular weight of 506.61 g/mol. Its IUPAC name is 2'-[3-[(E)-2-[4-(2-morpholin-4-ylethoxy)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
Molecular Properties
| Compound Name | 2'-[3-[(E)-2-[4-(2-morpholin-4-ylethoxy)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one |
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| PubChem CID | 91522224 |
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| Molecular Formula | C31H30N4O3 |
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| Molecular Weight | 506.61 g/mol |
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| Exact Mass | 506.23 |
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| IUPAC Name | 2'-[3-[(E)-2-[4-(2-morpholin-4-ylethoxy)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one |
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| SMILES | O=C1Nc2ccccc2C12CC2c1ccc2c(/C=C/c3ccc(OCCN4CCOCC4)cc3)n[nH]c2c1 |
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| InChI | InChI=1S/C31H30N4O3/c36-30-31(25-3-1-2-4-28(25)32-30)20-26(31)22-8-11-24-27(33-34-29(24)19-22)12-7-21-5-9-23(10-6-21)38-18-15-35-13-16-37-17-14-35/h1-12,19,26H,13-18,20H2,(H,32,36)(H,33,34)/b12-7+ |
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| InChIKey | OEUGGXOGDAWLOY-KPKJPENVSA-N |
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| XLogP | 4.82 |
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| TPSA | 79.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.61 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2'-[3-[(E)-2-[4-(2-morpholin-4-ylethoxy)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of 2'-[3-[(E)-2-[4-(2-morpholin-4-ylethoxy)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 91522224) is 2'-[3-[(E)-2-[4-(2-morpholin-4-ylethoxy)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for 2'-[3-[(E)-2-[4-(2-morpholin-4-ylethoxy)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for 2'-[3-[(E)-2-[4-(2-morpholin-4-ylethoxy)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is O=C1Nc2ccccc2C12CC2c1ccc2c(/C=C/c3ccc(OCCN4CCOCC4)cc3)n[nH]c2c1.
What is the InChIKey of 2'-[3-[(E)-2-[4-(2-morpholin-4-ylethoxy)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is OEUGGXOGDAWLOY-KPKJPENVSA-N. The full InChI is InChI=1S/C31H30N4O3/c36-30-31(25-3-1-2-4-28(25)32-30)20-26(31)22-8-11-24-27(33-34-29(24)19-22)12-7-21-5-9-23(10-6-21)38-18-15-35-13-16-37-17-14-35/h1-12,19,26H,13-18,20H2,(H,32,36)(H,33,34)/b12-7+.
What are the key properties of 2'-[3-[(E)-2-[4-(2-morpholin-4-ylethoxy)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
2'-[3-[(E)-2-[4-(2-morpholin-4-ylethoxy)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 506.61 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[3-[(E)-2-[4-(2-morpholin-4-ylethoxy)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 91522224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).