About 4-[2-(4-fluorobenzoyl)imino-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-1-yl]cyclohexane-1-carboxylic acid
4-[2-(4-fluorobenzoyl)imino-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 147309875) has the molecular formula C31H38FN3O4
and a molecular weight of 535.66 g/mol. Its IUPAC name is 4-[2-(4-fluorobenzoyl)imino-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-1-yl]cyclohexane-1-carboxylic acid.
Molecular Properties
| Compound Name | 4-[2-(4-fluorobenzoyl)imino-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-1-yl]cyclohexane-1-carboxylic acid |
|---|
| PubChem CID | 147309875 |
|---|
| Molecular Formula | C31H38FN3O4 |
|---|
| Molecular Weight | 535.66 g/mol |
|---|
| Exact Mass | 535.28 |
|---|
| IUPAC Name | 4-[2-(4-fluorobenzoyl)imino-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-1-yl]cyclohexane-1-carboxylic acid |
|---|
| SMILES | CC(C)(O)C1CCN(Cc2ccc3c(c2)N(C2CCC(C(=O)O)CC2)/C(=N/C(=O)c2ccc(F)cc2)C3)CC1 |
|---|
| InChI | InChI=1S/C31H38FN3O4/c1-31(2,39)24-13-15-34(16-14-24)19-20-3-4-23-18-28(33-29(36)21-5-9-25(32)10-6-21)35(27(23)17-20)26-11-7-22(8-12-26)30(37)38/h3-6,9-10,17,22,24,26,39H,7-8,11-16,18-19H2,1-2H3,(H,37,38)/b33-28+ |
|---|
| InChIKey | CXTFOOZMHBNODY-PJJLUWSFSA-N |
|---|
| XLogP | 5.05 |
|---|
| TPSA | 93.44 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 535.66 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Analyze 4-[2-(4-fluorobenzoyl)imino-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-1-yl]cyclohexane-1-carboxylic 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 4-[2-(4-fluorobenzoyl)imino-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(4-fluorobenzoyl)imino-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-1-yl]cyclohexane-1-carboxylic acid (CID 147309875) is 4-[2-(4-fluorobenzoyl)imino-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(4-fluorobenzoyl)imino-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(4-fluorobenzoyl)imino-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-1-yl]cyclohexane-1-carboxylic acid is CC(C)(O)C1CCN(Cc2ccc3c(c2)N(C2CCC(C(=O)O)CC2)/C(=N/C(=O)c2ccc(F)cc2)C3)CC1.
What is the InChIKey of 4-[2-(4-fluorobenzoyl)imino-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is CXTFOOZMHBNODY-PJJLUWSFSA-N. The full InChI is InChI=1S/C31H38FN3O4/c1-31(2,39)24-13-15-34(16-14-24)19-20-3-4-23-18-28(33-29(36)21-5-9-25(32)10-6-21)35(27(23)17-20)26-11-7-22(8-12-26)30(37)38/h3-6,9-10,17,22,24,26,39H,7-8,11-16,18-19H2,1-2H3,(H,37,38)/b33-28+.
What are the key properties of 4-[2-(4-fluorobenzoyl)imino-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-1-yl]cyclohexane-1-carboxylic acid?
4-[2-(4-fluorobenzoyl)imino-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 535.66 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorobenzoyl)imino-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 147309875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).