ethyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate

C19H13F3N4O2 — CID 172606662

IUPACethyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)nn1
InChIInChI=1S/C19H13F3N4O2/c1-2-28-19(27)15-9-26(25-24-15)18-13-7-12(21)8-14(22)17(13)23-16(18)10-3-5-11(20)6-4-10/h3-9,23H,2H2,1H3
InChIKeyOBIDWKZWXKRBQG-UHFFFAOYSA-N
MW386.33 g/mol
LogP4.01
Rot. Bonds4

About ethyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate

ethyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate (PubChem CID 172606662) has the molecular formula C19H13F3N4O2 and a molecular weight of 386.33 g/mol. Its IUPAC name is ethyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate
PubChem CID172606662
Molecular FormulaC19H13F3N4O2
Molecular Weight386.33 g/mol
Exact Mass386.10
IUPAC Nameethyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)nn1
InChIInChI=1S/C19H13F3N4O2/c1-2-28-19(27)15-9-26(25-24-15)18-13-7-12(21)8-14(22)17(13)23-16(18)10-3-5-11(20)6-4-10/h3-9,23H,2H2,1H3
InChIKeyOBIDWKZWXKRBQG-UHFFFAOYSA-N
XLogP4.01
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate (CID 172606662) is ethyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate is CCOC(=O)c1cn(-c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)nn1.
What is the InChIKey of ethyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate?
The InChIKey is OBIDWKZWXKRBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O2/c1-2-28-19(27)15-9-26(25-24-15)18-13-7-12(21)8-14(22)17(13)23-16(18)10-3-5-11(20)6-4-10/h3-9,23H,2H2,1H3.
What are the key properties of ethyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate?
ethyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate has a molecular weight of 386.33 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 172606662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).