methyl 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)indole-1-carboxylate

C23H17F3N6O4S2 — CID 71259636

IUPACmethyl 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)indole-1-carboxylate
SMILESCOC(=O)n1cc(-c2ccc(C(F)(F)F)cc2-c2ccnn2C)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIInChI=1S/C23H17F3N6O4S2/c1-31-19(7-8-28-31)17-9-13(23(24,25)26)3-5-15(17)18-11-32(22(33)36-2)20-10-14(4-6-16(18)20)38(34,35)30-21-27-12-29-37-21/h3-12H,1-2H3,(H,27,29,30)
InChIKeyPSAAGFQCPFEEOR-UHFFFAOYSA-N
MW562.56 g/mol
LogP4.99
Rot. Bonds5

About methyl 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)indole-1-carboxylate

methyl 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)indole-1-carboxylate (PubChem CID 71259636) has the molecular formula C23H17F3N6O4S2 and a molecular weight of 562.56 g/mol. Its IUPAC name is methyl 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)indole-1-carboxylate
PubChem CID71259636
Molecular FormulaC23H17F3N6O4S2
Molecular Weight562.56 g/mol
Exact Mass562.07
IUPAC Namemethyl 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)indole-1-carboxylate
SMILESCOC(=O)n1cc(-c2ccc(C(F)(F)F)cc2-c2ccnn2C)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIInChI=1S/C23H17F3N6O4S2/c1-31-19(7-8-28-31)17-9-13(23(24,25)26)3-5-15(17)18-11-32(22(33)36-2)20-10-14(4-6-16(18)20)38(34,35)30-21-27-12-29-37-21/h3-12H,1-2H3,(H,27,29,30)
InChIKeyPSAAGFQCPFEEOR-UHFFFAOYSA-N
XLogP4.99
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.56
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)indole-1-carboxylate?
The IUPAC name of methyl 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)indole-1-carboxylate (CID 71259636) is methyl 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)indole-1-carboxylate.
What is the SMILES notation for methyl 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)indole-1-carboxylate?
The canonical SMILES for methyl 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)indole-1-carboxylate is COC(=O)n1cc(-c2ccc(C(F)(F)F)cc2-c2ccnn2C)c2ccc(S(=O)(=O)Nc3ncns3)cc21.
What is the InChIKey of methyl 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)indole-1-carboxylate?
The InChIKey is PSAAGFQCPFEEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O4S2/c1-31-19(7-8-28-31)17-9-13(23(24,25)26)3-5-15(17)18-11-32(22(33)36-2)20-10-14(4-6-16(18)20)38(34,35)30-21-27-12-29-37-21/h3-12H,1-2H3,(H,27,29,30).
What are the key properties of methyl 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)indole-1-carboxylate?
methyl 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)indole-1-carboxylate has a molecular weight of 562.56 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)indole-1-carboxylate is sourced from PubChem (CID 71259636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).