About [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone (PubChem CID 53258508) has the molecular formula C30H33FN4O2
and a molecular weight of 500.62 g/mol. Its IUPAC name is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone.
Molecular Properties
| Compound Name | [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone |
|---|
| PubChem CID | 53258508 |
|---|
| Molecular Formula | C30H33FN4O2 |
|---|
| Molecular Weight | 500.62 g/mol |
|---|
| Exact Mass | 500.26 |
|---|
| IUPAC Name | [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone |
|---|
| SMILES | COCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(-c3cncc(C)c3)cccc21 |
|---|
| InChI | InChI=1S/C30H33FN4O2/c1-20-14-23(18-33-17-20)24-4-3-5-28-29(24)26(19-35(28)12-13-37-2)30(36)34-10-8-22(9-11-34)25-15-21(16-32)6-7-27(25)31/h3-7,14-15,17-19,22H,8-13,16,32H2,1-2H3 |
|---|
| InChIKey | FVUZWVFTFJGTQY-UHFFFAOYSA-N |
|---|
| XLogP | 5.28 |
|---|
| TPSA | 73.38 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 500.62 |
| LogP ≤ 5 | 5.28 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'} |
|---|
Analyze [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone 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 [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone?
The IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone (CID 53258508) is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone.
What is the SMILES notation for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone?
The canonical SMILES for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone is COCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(-c3cncc(C)c3)cccc21.
What is the InChIKey of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone?
The InChIKey is FVUZWVFTFJGTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O2/c1-20-14-23(18-33-17-20)24-4-3-5-28-29(24)26(19-35(28)12-13-37-2)30(36)34-10-8-22(9-11-34)25-15-21(16-32)6-7-27(25)31/h3-7,14-15,17-19,22H,8-13,16,32H2,1-2H3.
What are the key properties of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone?
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone has a molecular weight of 500.62 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone is sourced from PubChem (CID 53258508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).