diethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate

C23H21FN4O4S — CID 3542395

IUPACdiethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate
SMILESCCOC(=O)C(Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)C(=O)OCC
InChIInChI=1S/C23H21FN4O4S/c1-3-31-21(29)19(22(30)32-4-2)33-23-27-26-20(28(23)15-11-9-14(24)10-12-15)17-13-25-18-8-6-5-7-16(17)18/h5-13,19,25H,3-4H2,1-2H3
InChIKeyMQNMOOUBUMIIJZ-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.14
Rot. Bonds8

About diethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate

diethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate (PubChem CID 3542395) has the molecular formula C23H21FN4O4S and a molecular weight of 468.51 g/mol. Its IUPAC name is diethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate
PubChem CID3542395
Molecular FormulaC23H21FN4O4S
Molecular Weight468.51 g/mol
Exact Mass468.13
IUPAC Namediethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate
SMILESCCOC(=O)C(Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)C(=O)OCC
InChIInChI=1S/C23H21FN4O4S/c1-3-31-21(29)19(22(30)32-4-2)33-23-27-26-20(28(23)15-11-9-14(24)10-12-15)17-13-25-18-8-6-5-7-16(17)18/h5-13,19,25H,3-4H2,1-2H3
InChIKeyMQNMOOUBUMIIJZ-UHFFFAOYSA-N
XLogP4.14
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate?
The IUPAC name of diethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate (CID 3542395) is diethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate.
What is the SMILES notation for diethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate?
The canonical SMILES for diethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate is CCOC(=O)C(Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate?
The InChIKey is MQNMOOUBUMIIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4S/c1-3-31-21(29)19(22(30)32-4-2)33-23-27-26-20(28(23)15-11-9-14(24)10-12-15)17-13-25-18-8-6-5-7-16(17)18/h5-13,19,25H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate?
diethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate has a molecular weight of 468.51 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate is sourced from PubChem (CID 3542395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).