About 1-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-5-carboxylic acid
1-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-5-carboxylic acid (PubChem CID 16729593) has the molecular formula C36H39N3O5
and a molecular weight of 593.72 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-5-carboxylic acid.
Molecular Properties
| Compound Name | 1-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-5-carboxylic acid |
|---|
| PubChem CID | 16729593 |
|---|
| Molecular Formula | C36H39N3O5 |
|---|
| Molecular Weight | 593.72 g/mol |
|---|
| Exact Mass | 593.29 |
|---|
| IUPAC Name | 1-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-5-carboxylic acid |
|---|
| SMILES | O=C(O)c1ccc2c(c1)cc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3N3CCOCC3)cc1)n2C1CCCCC1 |
|---|
| InChI | InChI=1S/C36H39N3O5/c40-35-7-4-16-38(35)30-11-15-32(37-17-19-43-20-18-37)28(22-30)24-44-31-12-8-25(9-13-31)34-23-27-21-26(36(41)42)10-14-33(27)39(34)29-5-2-1-3-6-29/h8-15,21-23,29H,1-7,16-20,24H2,(H,41,42) |
|---|
| InChIKey | ARNMNHIVHGVFRK-UHFFFAOYSA-N |
|---|
| XLogP | 7.05 |
|---|
| TPSA | 84.24 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 44 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 593.72 |
| LogP ≤ 5 | 7.05 |
| 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'} |
|---|
Analyze 1-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-5-carboxylic acid 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-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-5-carboxylic acid (CID 16729593) is 1-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-5-carboxylic acid is O=C(O)c1ccc2c(c1)cc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3N3CCOCC3)cc1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-5-carboxylic acid?
The InChIKey is ARNMNHIVHGVFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O5/c40-35-7-4-16-38(35)30-11-15-32(37-17-19-43-20-18-37)28(22-30)24-44-31-12-8-25(9-13-31)34-23-27-21-26(36(41)42)10-14-33(27)39(34)29-5-2-1-3-6-29/h8-15,21-23,29H,1-7,16-20,24H2,(H,41,42).
What are the key properties of 1-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-5-carboxylic acid?
1-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-5-carboxylic acid has a molecular weight of 593.72 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-5-carboxylic acid is sourced from PubChem (CID 16729593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).