5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate

C33H24F6N4O6S2 — CID 159454313

About 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate

5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 159454313) has the molecular formula C33H24F6N4O6S2 and a molecular weight of 750.70 g/mol. Its IUPAC name is 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate
• PubChem CID: 159454313
• Molecular Formula: C33H24F6N4O6S2
• Molecular Weight: 750.70 g/mol
• Exact Mass: 750.10
• IUPAC Name: 5-(1H-indol-4-ylmethylcarbamoyl)-3-(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.O=C(NCc1cccc2[nH]ccc12)c1cc(C(F)(F)F)c(C(=O)O)s1
• InChI: InChI=1S/C17H13F3N2O3S.C16H11F3N2O3S/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;17-16(18,19)10-6-12(25-13(10)15(23)24)14(22)21-7-8-2-1-3-11-9(8)4-5-20-11/h2-7,21H,8H2,1H3,(H,22,23);1-6,20H,7H2,(H,21,22)(H,23,24)
• InChIKey: LTTRRFXHZGQKBT-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 153.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.70
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate?

The IUPAC name of 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate (CID 159454313) is 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate.

What is the SMILES notation for 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate?

The canonical SMILES for 5-(1H-indol-4-ylmethylcarbamoyl)-3-(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.O=C(NCc1cccc2[nH]ccc12)c1cc(C(F)(F)F)c(C(=O)O)s1.

What is the InChIKey of 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate?

The InChIKey is LTTRRFXHZGQKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3S.C16H11F3N2O3S/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;17-16(18,19)10-6-12(25-13(10)15(23)24)14(22)21-7-8-2-1-3-11-9(8)4-5-20-11/h2-7,21H,8H2,1H3,(H,22,23);1-6,20H,7H2,(H,21,22)(H,23,24).

What are the key properties of 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate?

5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 750.70 g/mol, XLogP of 7.84, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 159454313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).