1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate
C34H28F6N4O7S2 — CID 160573421
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F.COC(=O)c1sc(C(=O)O)cc1C(F)(F)F.NCc1cccc2[nH]ccc12
InChIInChI=1S/C17H13F3N2O3S.C9H10N2.C8H5F3O4S/c1-25-16(24)14-11(17(18,19)20)7-13(26-14)15(23)22-8-9-3-2-4-12-10(9)5-6-21-12;10-6-7-2-1-3-9-8(7)4-5-11-9;1-15-7(14)5-3(8(9,10)11)2-4(16-5)6(12)13/h2-7,21H,8H2,1H3,(H,22,23);1-5,11H,6,10H2;2H,1H3,(H,12,13)
InChIKeyRAVHVMNDGCDIHN-UHFFFAOYSA-N
MW782.74 g/mol
LogP7.84
Rot. Bonds7
About 1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate
1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 160573421) has the molecular formula C34H28F6N4O7S2 and a molecular weight of 782.74 g/mol. Its IUPAC name is 1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate.
Molecular Properties
| Compound Name | 1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate |
|---|---|
| PubChem CID | 160573421 |
| Molecular Formula | C34H28F6N4O7S2 |
| Molecular Weight | 782.74 g/mol |
| Exact Mass | 782.13 |
| IUPAC Name | 1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate |
| SMILES | COC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F.COC(=O)c1sc(C(=O)O)cc1C(F)(F)F.NCc1cccc2[nH]ccc12 |
| InChI | InChI=1S/C17H13F3N2O3S.C9H10N2.C8H5F3O4S/c1-25-16(24)14-11(17(18,19)20)7-13(26-14)15(23)22-8-9-3-2-4-12-10(9)5-6-21-12;10-6-7-2-1-3-9-8(7)4-5-11-9;1-15-7(14)5-3(8(9,10)11)2-4(16-5)6(12)13/h2-7,21H,8H2,1H3,(H,22,23);1-5,11H,6,10H2;2H,1H3,(H,12,13) |
| InChIKey | RAVHVMNDGCDIHN-UHFFFAOYSA-N |
| XLogP | 7.84 |
| TPSA | 176.60 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 53 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 782.74 |
| LogP ≤ 5 | 7.84 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of 1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate (CID 160573421) is 1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for 1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for 1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate is COC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F.COC(=O)c1sc(C(=O)O)cc1C(F)(F)F.NCc1cccc2[nH]ccc12.
What is the InChIKey of 1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is RAVHVMNDGCDIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3S.C9H10N2.C8H5F3O4S/c1-25-16(24)14-11(17(18,19)20)7-13(26-14)15(23)22-8-9-3-2-4-12-10(9)5-6-21-12;10-6-7-2-1-3-9-8(7)4-5-11-9;1-15-7(14)5-3(8(9,10)11)2-4(16-5)6(12)13/h2-7,21H,8H2,1H3,(H,22,23);1-5,11H,6,10H2;2H,1H3,(H,12,13).
What are the key properties of 1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate?
1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 782.74 g/mol, XLogP of 7.84, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 160573421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160573421 — identifiers, structure, computed properties (public domain)
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