About 4-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
4-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143593) has the molecular formula C42H33ClN4O3S
and a molecular weight of 709.27 g/mol. Its IUPAC name is 4-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.
Molecular Properties
| Compound Name | 4-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one |
|---|
| PubChem CID | 71143593 |
|---|
| Molecular Formula | C42H33ClN4O3S |
|---|
| Molecular Weight | 709.27 g/mol |
|---|
| Exact Mass | 708.20 |
|---|
| IUPAC Name | 4-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one |
|---|
| SMILES | CC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(N2Cc4c(Cl)cccc4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 |
|---|
| InChI | InChI=1S/C42H33ClN4O3S/c1-28(2)51(49,50)33-23-21-29(22-24-33)37-25-44-40-39(45-37)38(46-26-35-34(41(46)48)19-12-20-36(35)43)27-47(40)42(30-13-6-3-7-14-30,31-15-8-4-9-16-31)32-17-10-5-11-18-32/h3-25,27-28H,26H2,1-2H3 |
|---|
| InChIKey | KAKRRLRXYVITSI-UHFFFAOYSA-N |
|---|
| XLogP | 8.93 |
|---|
| TPSA | 85.16 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 51 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 709.27 |
| LogP ≤ 5 | 8.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
|---|
Analyze 4-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-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-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 4-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143593) is 4-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.
What is the SMILES notation for 4-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 4-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is CC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(N2Cc4c(Cl)cccc4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is KAKRRLRXYVITSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33ClN4O3S/c1-28(2)51(49,50)33-23-21-29(22-24-33)37-25-44-40-39(45-37)38(46-26-35-34(41(46)48)19-12-20-36(35)43)27-47(40)42(30-13-6-3-7-14-30,31-15-8-4-9-16-31)32-17-10-5-11-18-32/h3-25,27-28H,26H2,1-2H3.
What are the key properties of 4-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
4-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 709.27 g/mol, XLogP of 8.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71143593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).