About (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
(E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 137445429) has the molecular formula C28H21ClF3NO2
and a molecular weight of 495.93 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid |
|---|
| PubChem CID | 137445429 |
|---|
| Molecular Formula | C28H21ClF3NO2 |
|---|
| Molecular Weight | 495.93 g/mol |
|---|
| Exact Mass | 495.12 |
|---|
| IUPAC Name | (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid |
|---|
| SMILES | CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1[nH]c2ccccc2c1Cl)c1ccccc1C(F)(F)F |
|---|
| InChI | InChI=1S/C28H21ClF3NO2/c1-2-19(20-7-3-5-9-22(20)28(30,31)32)25(18-14-11-17(12-15-18)13-16-24(34)35)27-26(29)21-8-4-6-10-23(21)33-27/h3-16,33H,2H2,1H3,(H,34,35)/b16-13+,25-19+ |
|---|
| InChIKey | PXCRKEBRJJLNKD-KCNFRUOZSA-N |
|---|
| XLogP | 8.31 |
|---|
| TPSA | 53.09 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 1 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 495.93 |
| LogP ≤ 5 | 8.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
|---|
Analyze (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic 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 (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid (CID 137445429) is (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1[nH]c2ccccc2c1Cl)c1ccccc1C(F)(F)F.
What is the InChIKey of (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is PXCRKEBRJJLNKD-KCNFRUOZSA-N. The full InChI is InChI=1S/C28H21ClF3NO2/c1-2-19(20-7-3-5-9-22(20)28(30,31)32)25(18-14-11-17(12-15-18)13-16-24(34)35)27-26(29)21-8-4-6-10-23(21)33-27/h3-16,33H,2H2,1H3,(H,34,35)/b16-13+,25-19+.
What are the key properties of (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 495.93 g/mol, XLogP of 8.31, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 137445429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).