About (E)-3-[5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid
(E)-3-[5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid (PubChem CID 118731194) has the molecular formula C33H36N6O5
and a molecular weight of 596.69 g/mol. Its IUPAC name is (E)-3-[5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid |
|---|
| PubChem CID | 118731194 |
|---|
| Molecular Formula | C33H36N6O5 |
|---|
| Molecular Weight | 596.69 g/mol |
|---|
| Exact Mass | 596.27 |
|---|
| IUPAC Name | (E)-3-[5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid |
|---|
| SMILES | CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccccn4)n(C)c3c2)cnc1/C=C/C(=O)O |
|---|
| InChI | InChI=1S/C33H36N6O5/c1-5-44-31-24(15-16-27(40)41)35-19-26(36-31)37-32(43)33(2,3)38-30(42)21-13-14-22-25(18-21)39(4)29(23-12-8-9-17-34-23)28(22)20-10-6-7-11-20/h8-9,12-20H,5-7,10-11H2,1-4H3,(H,38,42)(H,40,41)(H,36,37,43)/b16-15+ |
|---|
| InChIKey | UAEOSAGLKYZGCN-FOCLMDBBSA-N |
|---|
| XLogP | 5.33 |
|---|
| TPSA | 148.33 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 44 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 596.69 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-3-[5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic 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 (E)-3-[5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid (CID 118731194) is (E)-3-[5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid is CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccccn4)n(C)c3c2)cnc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?
The InChIKey is UAEOSAGLKYZGCN-FOCLMDBBSA-N. The full InChI is InChI=1S/C33H36N6O5/c1-5-44-31-24(15-16-27(40)41)35-19-26(36-31)37-32(43)33(2,3)38-30(42)21-13-14-22-25(18-21)39(4)29(23-12-8-9-17-34-23)28(22)20-10-6-7-11-20/h8-9,12-20H,5-7,10-11H2,1-4H3,(H,38,42)(H,40,41)(H,36,37,43)/b16-15+.
What are the key properties of (E)-3-[5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?
(E)-3-[5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid has a molecular weight of 596.69 g/mol, XLogP of 5.33, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 118731194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).