About 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one
1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one (PubChem CID 162011161) has the molecular formula C38H34ClN3O6
and a molecular weight of 664.16 g/mol. Its IUPAC name is 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one.
Molecular Properties
| Compound Name | 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one |
|---|
| PubChem CID | 162011161 |
|---|
| Molecular Formula | C38H34ClN3O6 |
|---|
| Molecular Weight | 664.16 g/mol |
|---|
| Exact Mass | 663.21 |
|---|
| IUPAC Name | 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one |
|---|
| SMILES | CC(=O)N1c2ccccc2C(=O)C1C.CC(=O)N1c2ccccc2C(=O)C1Cc1ccccc1.CC(=O)N1c2ccccc2C(=O)C1Cl |
|---|
| InChI | InChI=1S/C17H15NO2.C11H11NO2.C10H8ClNO2/c1-12(19)18-15-10-6-5-9-14(15)17(20)16(18)11-13-7-3-2-4-8-13;1-7-11(14)9-5-3-4-6-10(9)12(7)8(2)13;1-6(13)12-8-5-3-2-4-7(8)9(14)10(12)11/h2-10,16H,11H2,1H3;3-7H,1-2H3;2-5,10H,1H3 |
|---|
| InChIKey | YTMJGEVKPMDCIA-UHFFFAOYSA-N |
|---|
| XLogP | 6.27 |
|---|
| TPSA | 112.14 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 48 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 664.16 |
| LogP ≤ 5 | 6.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'} |
|---|
Analyze 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-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 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one?
The IUPAC name of 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one (CID 162011161) is 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one.
What is the SMILES notation for 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one?
The canonical SMILES for 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one is CC(=O)N1c2ccccc2C(=O)C1C.CC(=O)N1c2ccccc2C(=O)C1Cc1ccccc1.CC(=O)N1c2ccccc2C(=O)C1Cl.
What is the InChIKey of 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one?
The InChIKey is YTMJGEVKPMDCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2.C11H11NO2.C10H8ClNO2/c1-12(19)18-15-10-6-5-9-14(15)17(20)16(18)11-13-7-3-2-4-8-13;1-7-11(14)9-5-3-4-6-10(9)12(7)8(2)13;1-6(13)12-8-5-3-2-4-7(8)9(14)10(12)11/h2-10,16H,11H2,1H3;3-7H,1-2H3;2-5,10H,1H3.
What are the key properties of 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one?
1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one has a molecular weight of 664.16 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one is sourced from PubChem (CID 162011161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).