About 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(3-methoxyprop-1-ynyl)pyrrolo[2,3-b]pyridine
1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(3-methoxyprop-1-ynyl)pyrrolo[2,3-b]pyridine (PubChem CID 67229359) has the molecular formula C31H30N2O5S2
and a molecular weight of 574.72 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(3-methoxyprop-1-ynyl)pyrrolo[2,3-b]pyridine.
Molecular Properties
| Compound Name | 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(3-methoxyprop-1-ynyl)pyrrolo[2,3-b]pyridine |
|---|
| PubChem CID | 67229359 |
|---|
| Molecular Formula | C31H30N2O5S2 |
|---|
| Molecular Weight | 574.72 g/mol |
|---|
| Exact Mass | 574.16 |
|---|
| IUPAC Name | 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(3-methoxyprop-1-ynyl)pyrrolo[2,3-b]pyridine |
|---|
| SMILES | COCC#Cc1cnc2c(c1)cc(C(=CC1CCCC1)c1ccc(S(C)(=O)=O)cc1)n2S(=O)(=O)c1ccccc1 |
|---|
| InChI | InChI=1S/C31H30N2O5S2/c1-38-18-8-11-24-19-26-21-30(33(31(26)32-22-24)40(36,37)28-12-4-3-5-13-28)29(20-23-9-6-7-10-23)25-14-16-27(17-15-25)39(2,34)35/h3-5,12-17,19-23H,6-7,9-10,18H2,1-2H3 |
|---|
| InChIKey | JQYRTNMBNQFKIN-UHFFFAOYSA-N |
|---|
| XLogP | 5.30 |
|---|
| TPSA | 95.33 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 574.72 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(3-methoxyprop-1-ynyl)pyrrolo[2,3-b]pyridine 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 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(3-methoxyprop-1-ynyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(3-methoxyprop-1-ynyl)pyrrolo[2,3-b]pyridine (CID 67229359) is 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(3-methoxyprop-1-ynyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(3-methoxyprop-1-ynyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(3-methoxyprop-1-ynyl)pyrrolo[2,3-b]pyridine is COCC#Cc1cnc2c(c1)cc(C(=CC1CCCC1)c1ccc(S(C)(=O)=O)cc1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(3-methoxyprop-1-ynyl)pyrrolo[2,3-b]pyridine?
The InChIKey is JQYRTNMBNQFKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5S2/c1-38-18-8-11-24-19-26-21-30(33(31(26)32-22-24)40(36,37)28-12-4-3-5-13-28)29(20-23-9-6-7-10-23)25-14-16-27(17-15-25)39(2,34)35/h3-5,12-17,19-23H,6-7,9-10,18H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(3-methoxyprop-1-ynyl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(3-methoxyprop-1-ynyl)pyrrolo[2,3-b]pyridine has a molecular weight of 574.72 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(3-methoxyprop-1-ynyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67229359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).