About (2S)-2-[[4-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]phenyl]methylamino]propanamide
(2S)-2-[[4-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]phenyl]methylamino]propanamide (PubChem CID 162644220) has the molecular formula C33H40ClN5O2
and a molecular weight of 574.17 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]phenyl]methylamino]propanamide.
Molecular Properties
| Compound Name | (2S)-2-[[4-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]phenyl]methylamino]propanamide |
|---|
| PubChem CID | 162644220 |
|---|
| Molecular Formula | C33H40ClN5O2 |
|---|
| Molecular Weight | 574.17 g/mol |
|---|
| Exact Mass | 573.29 |
|---|
| IUPAC Name | (2S)-2-[[4-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]phenyl]methylamino]propanamide |
|---|
| SMILES | C[C@H](NCc1ccc(OCCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1)C(N)=O |
|---|
| InChI | InChI=1S/C33H40ClN5O2/c1-25(33(35)40)36-23-26-10-12-29(13-11-26)41-21-3-2-15-37-17-19-38(20-18-37)31-8-5-9-32-30(31)14-16-39(32)24-27-6-4-7-28(34)22-27/h4-14,16,22,25,36H,2-3,15,17-21,23-24H2,1H3,(H2,35,40)/t25-/m0/s1 |
|---|
| InChIKey | FYXSJSKGVQRAKU-VWLOTQADSA-N |
|---|
| XLogP | 5.29 |
|---|
| TPSA | 75.76 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 574.17 |
| LogP ≤ 5 | 5.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze (2S)-2-[[4-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]phenyl]methylamino]propanamide 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 (2S)-2-[[4-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]phenyl]methylamino]propanamide?
The IUPAC name of (2S)-2-[[4-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]phenyl]methylamino]propanamide (CID 162644220) is (2S)-2-[[4-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]phenyl]methylamino]propanamide.
What is the SMILES notation for (2S)-2-[[4-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]phenyl]methylamino]propanamide?
The canonical SMILES for (2S)-2-[[4-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]phenyl]methylamino]propanamide is C[C@H](NCc1ccc(OCCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1)C(N)=O.
What is the InChIKey of (2S)-2-[[4-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]phenyl]methylamino]propanamide?
The InChIKey is FYXSJSKGVQRAKU-VWLOTQADSA-N. The full InChI is InChI=1S/C33H40ClN5O2/c1-25(33(35)40)36-23-26-10-12-29(13-11-26)41-21-3-2-15-37-17-19-38(20-18-37)31-8-5-9-32-30(31)14-16-39(32)24-27-6-4-7-28(34)22-27/h4-14,16,22,25,36H,2-3,15,17-21,23-24H2,1H3,(H2,35,40)/t25-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]phenyl]methylamino]propanamide?
(2S)-2-[[4-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]phenyl]methylamino]propanamide has a molecular weight of 574.17 g/mol, XLogP of 5.29, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]phenyl]methylamino]propanamide is sourced from PubChem (CID 162644220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).