About 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine (PubChem CID 129193632) has the molecular formula C32H38F3N5O
and a molecular weight of 565.68 g/mol. Its IUPAC name is 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine.
Molecular Properties
| Compound Name | 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine |
|---|
| PubChem CID | 129193632 |
|---|
| Molecular Formula | C32H38F3N5O |
|---|
| Molecular Weight | 565.68 g/mol |
|---|
| Exact Mass | 565.30 |
|---|
| IUPAC Name | 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine |
|---|
| SMILES | Cc1ccc(CN2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4CCCN)CC2)cc1 |
|---|
| InChI | InChI=1S/C32H38F3N5O/c1-23-3-5-24(6-4-23)20-38-13-15-39(16-14-38)21-25-7-10-31-29(17-25)30(22-40(31)12-2-11-36)28-9-8-27(18-26(28)19-37)41-32(33,34)35/h3-10,17-18,22H,2,11-16,19-21,36-37H2,1H3 |
|---|
| InChIKey | MGSQPKMLZSANQU-UHFFFAOYSA-N |
|---|
| XLogP | 5.64 |
|---|
| TPSA | 72.68 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 565.68 |
| LogP ≤ 5 | 5.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine 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-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The IUPAC name of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine (CID 129193632) is 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The canonical SMILES for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine is Cc1ccc(CN2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4CCCN)CC2)cc1.
What is the InChIKey of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The InChIKey is MGSQPKMLZSANQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N5O/c1-23-3-5-24(6-4-23)20-38-13-15-39(16-14-38)21-25-7-10-31-29(17-25)30(22-40(31)12-2-11-36)28-9-8-27(18-26(28)19-37)41-32(33,34)35/h3-10,17-18,22H,2,11-16,19-21,36-37H2,1H3.
What are the key properties of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine has a molecular weight of 565.68 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129193632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).