About (3Z)-1-[4-[3-[methyl(2-methylpropyl)amino]propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one
(3Z)-1-[4-[3-[methyl(2-methylpropyl)amino]propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one (PubChem CID 11547966) has the molecular formula C30H31F3N2O2
and a molecular weight of 508.58 g/mol. Its IUPAC name is (3Z)-1-[4-[3-[methyl(2-methylpropyl)amino]propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one.
Molecular Properties
| Compound Name | (3Z)-1-[4-[3-[methyl(2-methylpropyl)amino]propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one |
|---|
| PubChem CID | 11547966 |
|---|
| Molecular Formula | C30H31F3N2O2 |
|---|
| Molecular Weight | 508.58 g/mol |
|---|
| Exact Mass | 508.23 |
|---|
| IUPAC Name | (3Z)-1-[4-[3-[methyl(2-methylpropyl)amino]propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one |
|---|
| SMILES | CC(C)CN(C)CCCOc1ccc(N2C(=O)/C(=C\c3cccc(C(F)(F)F)c3)c3ccccc32)cc1 |
|---|
| InChI | InChI=1S/C30H31F3N2O2/c1-21(2)20-34(3)16-7-17-37-25-14-12-24(13-15-25)35-28-11-5-4-10-26(28)27(29(35)36)19-22-8-6-9-23(18-22)30(31,32)33/h4-6,8-15,18-19,21H,7,16-17,20H2,1-3H3/b27-19- |
|---|
| InChIKey | JBDXOWWFSMHVRS-DIBXZPPDSA-N |
|---|
| XLogP | 7.28 |
|---|
| TPSA | 32.78 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 508.58 |
| LogP ≤ 5 | 7.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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'} |
|---|
Analyze (3Z)-1-[4-[3-[methyl(2-methylpropyl)amino]propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (3Z)-1-[4-[3-[methyl(2-methylpropyl)amino]propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one?
The IUPAC name of (3Z)-1-[4-[3-[methyl(2-methylpropyl)amino]propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one (CID 11547966) is (3Z)-1-[4-[3-[methyl(2-methylpropyl)amino]propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one.
What is the SMILES notation for (3Z)-1-[4-[3-[methyl(2-methylpropyl)amino]propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one?
The canonical SMILES for (3Z)-1-[4-[3-[methyl(2-methylpropyl)amino]propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one is CC(C)CN(C)CCCOc1ccc(N2C(=O)/C(=C\c3cccc(C(F)(F)F)c3)c3ccccc32)cc1.
What is the InChIKey of (3Z)-1-[4-[3-[methyl(2-methylpropyl)amino]propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one?
The InChIKey is JBDXOWWFSMHVRS-DIBXZPPDSA-N. The full InChI is InChI=1S/C30H31F3N2O2/c1-21(2)20-34(3)16-7-17-37-25-14-12-24(13-15-25)35-28-11-5-4-10-26(28)27(29(35)36)19-22-8-6-9-23(18-22)30(31,32)33/h4-6,8-15,18-19,21H,7,16-17,20H2,1-3H3/b27-19-.
What are the key properties of (3Z)-1-[4-[3-[methyl(2-methylpropyl)amino]propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one?
(3Z)-1-[4-[3-[methyl(2-methylpropyl)amino]propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one has a molecular weight of 508.58 g/mol, XLogP of 7.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[4-[3-[methyl(2-methylpropyl)amino]propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one is sourced from PubChem (CID 11547966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).