About 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-4-oxobutyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid
3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-4-oxobutyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid (PubChem CID 87696816) has the molecular formula C35H35ClN2O4
and a molecular weight of 583.13 g/mol. Its IUPAC name is 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-4-oxobutyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid.
Molecular Properties
| Compound Name | 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-4-oxobutyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid |
|---|
| PubChem CID | 87696816 |
|---|
| Molecular Formula | C35H35ClN2O4 |
|---|
| Molecular Weight | 583.13 g/mol |
|---|
| Exact Mass | 582.23 |
|---|
| IUPAC Name | 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-4-oxobutyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid |
|---|
| SMILES | CC(Cc1c(CCC(C)(C)C=O)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1)C(=O)O |
|---|
| InChI | InChI=1S/C35H35ClN2O4/c1-23(34(40)41)18-33-29(16-17-35(2,3)22-39)30-19-28(42-21-27-13-10-25-6-4-5-7-31(25)37-27)14-15-32(30)38(33)20-24-8-11-26(36)12-9-24/h4-15,19,22-23H,16-18,20-21H2,1-3H3,(H,40,41) |
|---|
| InChIKey | YOPVZKDBZWRZMD-UHFFFAOYSA-N |
|---|
| XLogP | 7.89 |
|---|
| TPSA | 81.42 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 583.13 |
| LogP ≤ 5 | 7.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
Analyze 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-4-oxobutyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic 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 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-4-oxobutyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-4-oxobutyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid (CID 87696816) is 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-4-oxobutyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-4-oxobutyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-4-oxobutyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid is CC(Cc1c(CCC(C)(C)C=O)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-4-oxobutyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid?
The InChIKey is YOPVZKDBZWRZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN2O4/c1-23(34(40)41)18-33-29(16-17-35(2,3)22-39)30-19-28(42-21-27-13-10-25-6-4-5-7-31(25)37-27)14-15-32(30)38(33)20-24-8-11-26(36)12-9-24/h4-15,19,22-23H,16-18,20-21H2,1-3H3,(H,40,41).
What are the key properties of 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-4-oxobutyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid?
3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-4-oxobutyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid has a molecular weight of 583.13 g/mol, XLogP of 7.89, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-4-oxobutyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 87696816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).