About (E)-1-(3,4-dichlorophenyl)-3-[4-[2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
(E)-1-(3,4-dichlorophenyl)-3-[4-[2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 70167520) has the molecular formula C30H35Cl2N3O
and a molecular weight of 524.54 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorophenyl)-3-[4-[2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-(3,4-dichlorophenyl)-3-[4-[2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one |
|---|
| PubChem CID | 70167520 |
|---|
| Molecular Formula | C30H35Cl2N3O |
|---|
| Molecular Weight | 524.54 g/mol |
|---|
| Exact Mass | 523.22 |
|---|
| IUPAC Name | (E)-1-(3,4-dichlorophenyl)-3-[4-[2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one |
|---|
| SMILES | Cc1[nH]c2ccccc2c1C1CCN(CCC2CCN(/C=C/C(=O)c3ccc(Cl)c(Cl)c3)CC2)CC1 |
|---|
| InChI | InChI=1S/C30H35Cl2N3O/c1-21-30(25-4-2-3-5-28(25)33-21)23-11-17-35(18-12-23)16-10-22-8-14-34(15-9-22)19-13-29(36)24-6-7-26(31)27(32)20-24/h2-7,13,19-20,22-23,33H,8-12,14-18H2,1H3/b19-13+ |
|---|
| InChIKey | JOWHPXKMGMKKPT-CPNJWEJPSA-N |
|---|
| XLogP | 7.46 |
|---|
| TPSA | 39.34 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 524.54 |
| LogP ≤ 5 | 7.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-1-(3,4-dichlorophenyl)-3-[4-[2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one 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)-1-(3,4-dichlorophenyl)-3-[4-[2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dichlorophenyl)-3-[4-[2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 70167520) is (E)-1-(3,4-dichlorophenyl)-3-[4-[2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dichlorophenyl)-3-[4-[2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-3-[4-[2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is Cc1[nH]c2ccccc2c1C1CCN(CCC2CCN(/C=C/C(=O)c3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of (E)-1-(3,4-dichlorophenyl)-3-[4-[2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is JOWHPXKMGMKKPT-CPNJWEJPSA-N. The full InChI is InChI=1S/C30H35Cl2N3O/c1-21-30(25-4-2-3-5-28(25)33-21)23-11-17-35(18-12-23)16-10-22-8-14-34(15-9-22)19-13-29(36)24-6-7-26(31)27(32)20-24/h2-7,13,19-20,22-23,33H,8-12,14-18H2,1H3/b19-13+.
What are the key properties of (E)-1-(3,4-dichlorophenyl)-3-[4-[2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
(E)-1-(3,4-dichlorophenyl)-3-[4-[2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 524.54 g/mol, XLogP of 7.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dichlorophenyl)-3-[4-[2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 70167520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).