About N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide
N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide (PubChem CID 135468501) has the molecular formula C30H22N6O4
and a molecular weight of 530.54 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide.
Molecular Properties
| Compound Name | N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide |
|---|
| PubChem CID | 135468501 |
|---|
| Molecular Formula | C30H22N6O4 |
|---|
| Molecular Weight | 530.54 g/mol |
|---|
| Exact Mass | 530.17 |
|---|
| IUPAC Name | N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide |
|---|
| SMILES | O=C(Cn1c(-c2ccccn2)nc2ccccc21)/N=N/c1c(O)n(Cc2ccc3c(c2)OCO3)c2ccccc12 |
|---|
| InChI | InChI=1S/C30H22N6O4/c37-27(17-35-24-11-4-2-8-21(24)32-29(35)22-9-5-6-14-31-22)33-34-28-20-7-1-3-10-23(20)36(30(28)38)16-19-12-13-25-26(15-19)40-18-39-25/h1-15,38H,16-18H2/b34-33+ |
|---|
| InChIKey | YJRTVSTXPMJGJF-JEIPZWNWSA-N |
|---|
| XLogP | 5.85 |
|---|
| TPSA | 116.12 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 530.54 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
|---|
Analyze N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide 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 N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide (CID 135468501) is N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide is O=C(Cn1c(-c2ccccn2)nc2ccccc21)/N=N/c1c(O)n(Cc2ccc3c(c2)OCO3)c2ccccc12.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide?
The InChIKey is YJRTVSTXPMJGJF-JEIPZWNWSA-N. The full InChI is InChI=1S/C30H22N6O4/c37-27(17-35-24-11-4-2-8-21(24)32-29(35)22-9-5-6-14-31-22)33-34-28-20-7-1-3-10-23(20)36(30(28)38)16-19-12-13-25-26(15-19)40-18-39-25/h1-15,38H,16-18H2/b34-33+.
What are the key properties of N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide?
N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide has a molecular weight of 530.54 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide is sourced from PubChem (CID 135468501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).