About 2-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide
2-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide (PubChem CID 67145565) has the molecular formula C26H27N5O6S2
and a molecular weight of 569.67 g/mol. Its IUPAC name is 2-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide.
Molecular Properties
| Compound Name | 2-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide |
|---|
| PubChem CID | 67145565 |
|---|
| Molecular Formula | C26H27N5O6S2 |
|---|
| Molecular Weight | 569.67 g/mol |
|---|
| Exact Mass | 569.14 |
|---|
| IUPAC Name | 2-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide |
|---|
| SMILES | O=C(NS(=O)(=O)c1cc([N+](=O)[O-])c(NCCCN2CCCC2)s1)c1ccccc1Oc1ccc2[nH]ccc2c1 |
|---|
| InChI | InChI=1S/C26H27N5O6S2/c32-25(20-6-1-2-7-23(20)37-19-8-9-21-18(16-19)10-12-27-21)29-39(35,36)24-17-22(31(33)34)26(38-24)28-11-5-15-30-13-3-4-14-30/h1-2,6-10,12,16-17,27-28H,3-5,11,13-15H2,(H,29,32) |
|---|
| InChIKey | ZZMGADIZEUPRKB-UHFFFAOYSA-N |
|---|
| XLogP | 4.95 |
|---|
| TPSA | 146.67 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 569.67 |
| LogP ≤ 5 | 4.95 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 2-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide 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 2-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide?
The IUPAC name of 2-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide (CID 67145565) is 2-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide.
What is the SMILES notation for 2-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide?
The canonical SMILES for 2-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide is O=C(NS(=O)(=O)c1cc([N+](=O)[O-])c(NCCCN2CCCC2)s1)c1ccccc1Oc1ccc2[nH]ccc2c1.
What is the InChIKey of 2-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide?
The InChIKey is ZZMGADIZEUPRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O6S2/c32-25(20-6-1-2-7-23(20)37-19-8-9-21-18(16-19)10-12-27-21)29-39(35,36)24-17-22(31(33)34)26(38-24)28-11-5-15-30-13-3-4-14-30/h1-2,6-10,12,16-17,27-28H,3-5,11,13-15H2,(H,29,32).
What are the key properties of 2-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide?
2-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide has a molecular weight of 569.67 g/mol, XLogP of 4.95, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide is sourced from PubChem (CID 67145565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).