About 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide (PubChem CID 73056339) has the molecular formula C35H34N4O4
and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide.
Molecular Properties
| Compound Name | 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide |
|---|
| PubChem CID | 73056339 |
|---|
| Molecular Formula | C35H34N4O4 |
|---|
| Molecular Weight | 574.68 g/mol |
|---|
| Exact Mass | 574.26 |
|---|
| IUPAC Name | 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide |
|---|
| SMILES | COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCOc1ccccc1C(C#N)Nc1ccccc1 |
|---|
| InChI | InChI=1S/C35H34N4O4/c1-24-29(21-35(37)40)30-20-27(41-2)16-17-32(30)39(24)23-25-10-6-8-14-33(25)42-18-19-43-34-15-9-7-13-28(34)31(22-36)38-26-11-4-3-5-12-26/h3-17,20,31,38H,18-19,21,23H2,1-2H3,(H2,37,40) |
|---|
| InChIKey | NDHXQAINCCNHRH-UHFFFAOYSA-N |
|---|
| XLogP | 6.17 |
|---|
| TPSA | 111.53 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 574.68 |
| LogP ≤ 5 | 6.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-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 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The IUPAC name of 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide (CID 73056339) is 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide.
What is the SMILES notation for 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The canonical SMILES for 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide is COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCOc1ccccc1C(C#N)Nc1ccccc1.
What is the InChIKey of 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The InChIKey is NDHXQAINCCNHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O4/c1-24-29(21-35(37)40)30-20-27(41-2)16-17-32(30)39(24)23-25-10-6-8-14-33(25)42-18-19-43-34-15-9-7-13-28(34)31(22-36)38-26-11-4-3-5-12-26/h3-17,20,31,38H,18-19,21,23H2,1-2H3,(H2,37,40).
What are the key properties of 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide has a molecular weight of 574.68 g/mol, XLogP of 6.17, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide is sourced from PubChem (CID 73056339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).