About 4-chloro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]-3-(4-sulfanylphenyl)isoindol-1-one
4-chloro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]-3-(4-sulfanylphenyl)isoindol-1-one (PubChem CID 143917408) has the molecular formula C26H23ClN2O5S
and a molecular weight of 511.00 g/mol. Its IUPAC name is 4-chloro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]-3-(4-sulfanylphenyl)isoindol-1-one.
Molecular Properties
| Compound Name | 4-chloro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]-3-(4-sulfanylphenyl)isoindol-1-one |
|---|
| PubChem CID | 143917408 |
|---|
| Molecular Formula | C26H23ClN2O5S |
|---|
| Molecular Weight | 511.00 g/mol |
|---|
| Exact Mass | 510.10 |
|---|
| IUPAC Name | 4-chloro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]-3-(4-sulfanylphenyl)isoindol-1-one |
|---|
| SMILES | O=C1c2cccc(Cl)c2C(OCC2(CO)CC2)(c2ccc(S)cc2)N1Cc1ccc([N+](=O)[O-])cc1 |
|---|
| InChI | InChI=1S/C26H23ClN2O5S/c27-22-3-1-2-21-23(22)26(18-6-10-20(35)11-7-18,34-16-25(15-30)12-13-25)28(24(21)31)14-17-4-8-19(9-5-17)29(32)33/h1-11,30,35H,12-16H2 |
|---|
| InChIKey | QGNDTIZTBKZCIO-UHFFFAOYSA-N |
|---|
| XLogP | 5.18 |
|---|
| TPSA | 92.91 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 511.00 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
|---|
Analyze 4-chloro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]-3-(4-sulfanylphenyl)isoindol-1-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 4-chloro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]-3-(4-sulfanylphenyl)isoindol-1-one?
The IUPAC name of 4-chloro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]-3-(4-sulfanylphenyl)isoindol-1-one (CID 143917408) is 4-chloro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]-3-(4-sulfanylphenyl)isoindol-1-one.
What is the SMILES notation for 4-chloro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]-3-(4-sulfanylphenyl)isoindol-1-one?
The canonical SMILES for 4-chloro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]-3-(4-sulfanylphenyl)isoindol-1-one is O=C1c2cccc(Cl)c2C(OCC2(CO)CC2)(c2ccc(S)cc2)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]-3-(4-sulfanylphenyl)isoindol-1-one?
The InChIKey is QGNDTIZTBKZCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O5S/c27-22-3-1-2-21-23(22)26(18-6-10-20(35)11-7-18,34-16-25(15-30)12-13-25)28(24(21)31)14-17-4-8-19(9-5-17)29(32)33/h1-11,30,35H,12-16H2.
What are the key properties of 4-chloro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]-3-(4-sulfanylphenyl)isoindol-1-one?
4-chloro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]-3-(4-sulfanylphenyl)isoindol-1-one has a molecular weight of 511.00 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]-3-(4-sulfanylphenyl)isoindol-1-one is sourced from PubChem (CID 143917408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).