About bis[1-(5-fluoro-1-methylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)-2-oxopropyl] (Z)-but-2-enedioate
bis[1-(5-fluoro-1-methylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)-2-oxopropyl] (Z)-but-2-enedioate (PubChem CID 70048691) has the molecular formula C36H32F2N6O6
and a molecular weight of 682.68 g/mol. Its IUPAC name is bis[1-(5-fluoro-1-methylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)-2-oxopropyl] (Z)-but-2-enedioate.
Molecular Properties
| Compound Name | bis[1-(5-fluoro-1-methylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)-2-oxopropyl] (Z)-but-2-enedioate |
|---|
| PubChem CID | 70048691 |
|---|
| Molecular Formula | C36H32F2N6O6 |
|---|
| Molecular Weight | 682.68 g/mol |
|---|
| Exact Mass | 682.24 |
|---|
| IUPAC Name | bis[1-(5-fluoro-1-methylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)-2-oxopropyl] (Z)-but-2-enedioate |
|---|
| SMILES | Cc1[nH]cnc1CC(=O)C(OC(=O)/C=C\C(=O)OC(C(=O)Cc1nc[nH]c1C)c1cn(C)c2ccc(F)cc12)c1cn(C)c2ccc(F)cc12 |
|---|
| InChI | InChI=1S/C36H32F2N6O6/c1-19-27(41-17-39-19)13-31(45)35(25-15-43(3)29-7-5-21(37)11-23(25)29)49-33(47)9-10-34(48)50-36(32(46)14-28-20(2)40-18-42-28)26-16-44(4)30-8-6-22(38)12-24(26)30/h5-12,15-18,35-36H,13-14H2,1-4H3,(H,39,41)(H,40,42)/b10-9- |
|---|
| InChIKey | RRGQGTJUAOKCJJ-KTKRTIGZSA-N |
|---|
| XLogP | 5.06 |
|---|
| TPSA | 153.96 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 50 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 682.68 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze bis[1-(5-fluoro-1-methylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)-2-oxopropyl] (Z)-but-2-enedioate 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 bis[1-(5-fluoro-1-methylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)-2-oxopropyl] (Z)-but-2-enedioate?
The IUPAC name of bis[1-(5-fluoro-1-methylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)-2-oxopropyl] (Z)-but-2-enedioate (CID 70048691) is bis[1-(5-fluoro-1-methylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)-2-oxopropyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[1-(5-fluoro-1-methylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)-2-oxopropyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[1-(5-fluoro-1-methylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)-2-oxopropyl] (Z)-but-2-enedioate is Cc1[nH]cnc1CC(=O)C(OC(=O)/C=C\C(=O)OC(C(=O)Cc1nc[nH]c1C)c1cn(C)c2ccc(F)cc12)c1cn(C)c2ccc(F)cc12.
What is the InChIKey of bis[1-(5-fluoro-1-methylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)-2-oxopropyl] (Z)-but-2-enedioate?
The InChIKey is RRGQGTJUAOKCJJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C36H32F2N6O6/c1-19-27(41-17-39-19)13-31(45)35(25-15-43(3)29-7-5-21(37)11-23(25)29)49-33(47)9-10-34(48)50-36(32(46)14-28-20(2)40-18-42-28)26-16-44(4)30-8-6-22(38)12-24(26)30/h5-12,15-18,35-36H,13-14H2,1-4H3,(H,39,41)(H,40,42)/b10-9-.
What are the key properties of bis[1-(5-fluoro-1-methylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)-2-oxopropyl] (Z)-but-2-enedioate?
bis[1-(5-fluoro-1-methylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)-2-oxopropyl] (Z)-but-2-enedioate has a molecular weight of 682.68 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(5-fluoro-1-methylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)-2-oxopropyl] (Z)-but-2-enedioate is sourced from PubChem (CID 70048691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).