About [2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] thiophene-2-carboxylate
[2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] thiophene-2-carboxylate (PubChem CID 16745596) has the molecular formula C30H28N2O6S
and a molecular weight of 544.63 g/mol. Its IUPAC name is [2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] thiophene-2-carboxylate.
Molecular Properties
| Compound Name | [2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] thiophene-2-carboxylate |
|---|
| PubChem CID | 16745596 |
|---|
| Molecular Formula | C30H28N2O6S |
|---|
| Molecular Weight | 544.63 g/mol |
|---|
| Exact Mass | 544.17 |
|---|
| IUPAC Name | [2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] thiophene-2-carboxylate |
|---|
| SMILES | COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCc1c[nH]c2ccccc12 |
|---|
| InChI | InChI=1S/C30H28N2O6S/c1-30(38-29(36)25-10-6-14-39-25)26(33)16-20-15-21(7-5-11-27(34)37-2)32(18-23(20)28(30)35)13-12-19-17-31-24-9-4-3-8-22(19)24/h3-4,6,8-10,14-18,31H,5,7,11-13H2,1-2H3 |
|---|
| InChIKey | MKZJNPNDQIQHNG-UHFFFAOYSA-N |
|---|
| XLogP | 4.89 |
|---|
| TPSA | 105.77 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 544.63 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
|---|
Analyze [2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] thiophene-2-carboxylate 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-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] thiophene-2-carboxylate?
The IUPAC name of [2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] thiophene-2-carboxylate (CID 16745596) is [2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] thiophene-2-carboxylate.
What is the SMILES notation for [2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] thiophene-2-carboxylate?
The canonical SMILES for [2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] thiophene-2-carboxylate is COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCc1c[nH]c2ccccc12.
What is the InChIKey of [2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] thiophene-2-carboxylate?
The InChIKey is MKZJNPNDQIQHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6S/c1-30(38-29(36)25-10-6-14-39-25)26(33)16-20-15-21(7-5-11-27(34)37-2)32(18-23(20)28(30)35)13-12-19-17-31-24-9-4-3-8-22(19)24/h3-4,6,8-10,14-18,31H,5,7,11-13H2,1-2H3.
What are the key properties of [2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] thiophene-2-carboxylate?
[2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] thiophene-2-carboxylate has a molecular weight of 544.63 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] thiophene-2-carboxylate is sourced from PubChem (CID 16745596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).