3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid
C44H32F6IN3O6 — CID 157096675
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid
SMILESCn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)O)cc21.Cn1cc(-c2cccc(C(F)(F)F)c2)c2ccc(C(=O)O)cc21.Cn1cc(I)c2ccc(C(=O)O)cc21
InChIInChI=1S/2C17H12F3NO2.C10H8INO2/c1-21-9-14(10-2-5-12(6-3-10)17(18,19)20)13-7-4-11(16(22)23)8-15(13)21;1-21-9-14(10-3-2-4-12(7-10)17(18,19)20)13-6-5-11(16(22)23)8-15(13)21;1-12-5-8(11)7-3-2-6(10(13)14)4-9(7)12/h2*2-9H,1H3,(H,22,23);2-5H,1H3,(H,13,14)
InChIKeyAFHFLKSKOWZPFO-UHFFFAOYSA-N
MW939.65 g/mol
LogP11.61
Rot. Bonds5
About 3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid
3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid (PubChem CID 157096675) has the molecular formula C44H32F6IN3O6 and a molecular weight of 939.65 g/mol. Its IUPAC name is 3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid.
Molecular Properties
| Compound Name | 3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid |
|---|---|
| PubChem CID | 157096675 |
| Molecular Formula | C44H32F6IN3O6 |
| Molecular Weight | 939.65 g/mol |
| Exact Mass | 939.12 |
| IUPAC Name | 3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid |
| SMILES | Cn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)O)cc21.Cn1cc(-c2cccc(C(F)(F)F)c2)c2ccc(C(=O)O)cc21.Cn1cc(I)c2ccc(C(=O)O)cc21 |
| InChI | InChI=1S/2C17H12F3NO2.C10H8INO2/c1-21-9-14(10-2-5-12(6-3-10)17(18,19)20)13-7-4-11(16(22)23)8-15(13)21;1-21-9-14(10-3-2-4-12(7-10)17(18,19)20)13-6-5-11(16(22)23)8-15(13)21;1-12-5-8(11)7-3-2-6(10(13)14)4-9(7)12/h2*2-9H,1H3,(H,22,23);2-5H,1H3,(H,13,14) |
| InChIKey | AFHFLKSKOWZPFO-UHFFFAOYSA-N |
| XLogP | 11.61 |
| TPSA | 126.69 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 60 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 939.65 |
| LogP ≤ 5 | 11.61 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid?
The IUPAC name of 3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid (CID 157096675) is 3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid.
What is the SMILES notation for 3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid?
The canonical SMILES for 3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid is Cn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)O)cc21.Cn1cc(-c2cccc(C(F)(F)F)c2)c2ccc(C(=O)O)cc21.Cn1cc(I)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid?
The InChIKey is AFHFLKSKOWZPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12F3NO2.C10H8INO2/c1-21-9-14(10-2-5-12(6-3-10)17(18,19)20)13-7-4-11(16(22)23)8-15(13)21;1-21-9-14(10-3-2-4-12(7-10)17(18,19)20)13-6-5-11(16(22)23)8-15(13)21;1-12-5-8(11)7-3-2-6(10(13)14)4-9(7)12/h2*2-9H,1H3,(H,22,23);2-5H,1H3,(H,13,14).
What are the key properties of 3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid?
3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid has a molecular weight of 939.65 g/mol, XLogP of 11.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid is sourced from PubChem (CID 157096675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157096675 — identifiers, structure, computed properties (public domain)
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