About (3E)-3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-c]pyridin-2-one
(3E)-3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-c]pyridin-2-one (PubChem CID 45271916) has the molecular formula C21H22FN5O4S
and a molecular weight of 459.50 g/mol. Its IUPAC name is (3E)-3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-c]pyridin-2-one.
Molecular Properties
| Compound Name | (3E)-3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-c]pyridin-2-one |
|---|
| PubChem CID | 45271916 |
|---|
| Molecular Formula | C21H22FN5O4S |
|---|
| Molecular Weight | 459.50 g/mol |
|---|
| Exact Mass | 459.14 |
|---|
| IUPAC Name | (3E)-3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-c]pyridin-2-one |
|---|
| SMILES | CS(=O)(=O)CCCn1c(CN2C(=O)/C(=N/OCCF)c3ccncc32)nc2ccccc21 |
|---|
| InChI | InChI=1S/C21H22FN5O4S/c1-32(29,30)12-4-10-26-17-6-3-2-5-16(17)24-19(26)14-27-18-13-23-9-7-15(18)20(21(27)28)25-31-11-8-22/h2-3,5-7,9,13H,4,8,10-12,14H2,1H3/b25-20+ |
|---|
| InChIKey | NFTZYCXHPRZPHC-LKUDQCMESA-N |
|---|
| XLogP | 2.10 |
|---|
| TPSA | 106.75 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 459.50 |
| LogP ≤ 5 | 2.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze (3E)-3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-c]pyridin-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 (3E)-3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-c]pyridin-2-one?
The IUPAC name of (3E)-3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-c]pyridin-2-one (CID 45271916) is (3E)-3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-c]pyridin-2-one.
What is the SMILES notation for (3E)-3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-c]pyridin-2-one?
The canonical SMILES for (3E)-3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-c]pyridin-2-one is CS(=O)(=O)CCCn1c(CN2C(=O)/C(=N/OCCF)c3ccncc32)nc2ccccc21.
What is the InChIKey of (3E)-3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-c]pyridin-2-one?
The InChIKey is NFTZYCXHPRZPHC-LKUDQCMESA-N. The full InChI is InChI=1S/C21H22FN5O4S/c1-32(29,30)12-4-10-26-17-6-3-2-5-16(17)24-19(26)14-27-18-13-23-9-7-15(18)20(21(27)28)25-31-11-8-22/h2-3,5-7,9,13H,4,8,10-12,14H2,1H3/b25-20+.
What are the key properties of (3E)-3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-c]pyridin-2-one?
(3E)-3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-c]pyridin-2-one has a molecular weight of 459.50 g/mol, XLogP of 2.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-c]pyridin-2-one is sourced from PubChem (CID 45271916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).