About 2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile
2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile (PubChem CID 118551812) has the molecular formula C32H32N4O4
and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile.
Molecular Properties
| Compound Name | 2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile |
|---|
| PubChem CID | 118551812 |
|---|
| Molecular Formula | C32H32N4O4 |
|---|
| Molecular Weight | 536.63 g/mol |
|---|
| Exact Mass | 536.24 |
|---|
| IUPAC Name | 2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile |
|---|
| SMILES | CC(O)C(=O)N1CC[C@@H](Oc2ccc(-c3cccc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1 |
|---|
| InChI | InChI=1S/C32H32N4O4/c1-21(37)32(38)36-12-11-26(20-36)40-31-10-7-23(17-24(31)19-33)27-3-2-4-29-28(27)18-30(34-29)22-5-8-25(9-6-22)35-13-15-39-16-14-35/h2-10,17-18,21,26,34,37H,11-16,20H2,1H3/t21?,26-/m1/s1 |
|---|
| InChIKey | UVDIJOXHULWIJV-ZTDHTWSHSA-N |
|---|
| XLogP | 4.57 |
|---|
| TPSA | 101.82 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 536.63 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'} |
|---|
Analyze 2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile 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-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
The IUPAC name of 2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile (CID 118551812) is 2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile.
What is the SMILES notation for 2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
The canonical SMILES for 2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile is CC(O)C(=O)N1CC[C@@H](Oc2ccc(-c3cccc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.
What is the InChIKey of 2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
The InChIKey is UVDIJOXHULWIJV-ZTDHTWSHSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-21(37)32(38)36-12-11-26(20-36)40-31-10-7-23(17-24(31)19-33)27-3-2-4-29-28(27)18-30(34-29)22-5-8-25(9-6-22)35-13-15-39-16-14-35/h2-10,17-18,21,26,34,37H,11-16,20H2,1H3/t21?,26-/m1/s1.
What are the key properties of 2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile has a molecular weight of 536.63 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile is sourced from PubChem (CID 118551812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).