About 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 71168897) has the molecular formula C31H31N5O5
and a molecular weight of 553.62 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one.
Molecular Properties
| Compound Name | 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one |
|---|
| PubChem CID | 71168897 |
|---|
| Molecular Formula | C31H31N5O5 |
|---|
| Molecular Weight | 553.62 g/mol |
|---|
| Exact Mass | 553.23 |
|---|
| IUPAC Name | 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one |
|---|
| SMILES | COCCN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1c1c[nH]c2ccccc12 |
|---|
| InChI | InChI=1S/C31H31N5O5/c1-41-19-18-35-29(26-20-32-27-9-5-4-6-23(26)27)28(24-7-2-3-8-25(24)30(35)37)31(38)34-16-14-33(15-17-34)21-10-12-22(13-11-21)36(39)40/h2-13,20,28-29,32H,14-19H2,1H3 |
|---|
| InChIKey | OPTRTNJYIJNMII-UHFFFAOYSA-N |
|---|
| XLogP | 4.35 |
|---|
| TPSA | 112.02 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 553.62 |
| LogP ≤ 5 | 4.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-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 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one (CID 71168897) is 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one is COCCN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1c1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is OPTRTNJYIJNMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O5/c1-41-19-18-35-29(26-20-32-27-9-5-4-6-23(26)27)28(24-7-2-3-8-25(24)30(35)37)31(38)34-16-14-33(15-17-34)21-10-12-22(13-11-21)36(39)40/h2-13,20,28-29,32H,14-19H2,1H3.
What are the key properties of 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?
3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 553.62 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 71168897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).