About (3Z)-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one
(3Z)-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one (PubChem CID 11577401) has the molecular formula C31H32F3N3O2
and a molecular weight of 535.61 g/mol. Its IUPAC name is (3Z)-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one.
Molecular Properties
| Compound Name | (3Z)-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one |
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| PubChem CID | 11577401 |
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| Molecular Formula | C31H32F3N3O2 |
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| Molecular Weight | 535.61 g/mol |
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| Exact Mass | 535.24 |
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| IUPAC Name | (3Z)-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one |
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| SMILES | CN1CCCN(CCCOc2ccc(N3C(=O)/C(=C\c4cccc(C(F)(F)F)c4)c4ccccc43)cc2)CC1 |
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| InChI | InChI=1S/C31H32F3N3O2/c1-35-15-5-16-36(19-18-35)17-6-20-39-26-13-11-25(12-14-26)37-29-10-3-2-9-27(29)28(30(37)38)22-23-7-4-8-24(21-23)31(32,33)34/h2-4,7-14,21-22H,5-6,15-20H2,1H3/b28-22- |
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| InChIKey | XLEBYOKWPIQEMH-SLMZUGIISA-N |
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| XLogP | 6.33 |
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| TPSA | 36.02 Ų |
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| H-Bond Donors | |
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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 | 535.61 |
| LogP ≤ 5 | 6.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3Z)-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one?
The IUPAC name of (3Z)-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one (CID 11577401) is (3Z)-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one.
What is the SMILES notation for (3Z)-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one?
The canonical SMILES for (3Z)-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one is CN1CCCN(CCCOc2ccc(N3C(=O)/C(=C\c4cccc(C(F)(F)F)c4)c4ccccc43)cc2)CC1.
What is the InChIKey of (3Z)-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one?
The InChIKey is XLEBYOKWPIQEMH-SLMZUGIISA-N. The full InChI is InChI=1S/C31H32F3N3O2/c1-35-15-5-16-36(19-18-35)17-6-20-39-26-13-11-25(12-14-26)37-29-10-3-2-9-27(29)28(30(37)38)22-23-7-4-8-24(21-23)31(32,33)34/h2-4,7-14,21-22H,5-6,15-20H2,1H3/b28-22-.
What are the key properties of (3Z)-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one?
(3Z)-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one has a molecular weight of 535.61 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one is sourced from PubChem (CID 11577401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).