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

C18H11F3N4O2 — CID 172606774

IUPACmethyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)nn1
InChIInChI=1S/C18H11F3N4O2/c1-27-18(26)14-8-25(24-23-14)17-12-6-11(20)7-13(21)16(12)22-15(17)9-2-4-10(19)5-3-9/h2-8,22H,1H3
InChIKeyBHWLYCFVDRDPOG-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.62
Rot. Bonds3

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

methyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate (PubChem CID 172606774) has the molecular formula C18H11F3N4O2 and a molecular weight of 372.31 g/mol. Its IUPAC name is methyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate
PubChem CID172606774
Molecular FormulaC18H11F3N4O2
Molecular Weight372.31 g/mol
Exact Mass372.08
IUPAC Namemethyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)nn1
InChIInChI=1S/C18H11F3N4O2/c1-27-18(26)14-8-25(24-23-14)17-12-6-11(20)7-13(21)16(12)22-15(17)9-2-4-10(19)5-3-9/h2-8,22H,1H3
InChIKeyBHWLYCFVDRDPOG-UHFFFAOYSA-N
XLogP3.62
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate (CID 172606774) is methyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate is COC(=O)c1cn(-c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)nn1.
What is the InChIKey of methyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate?
The InChIKey is BHWLYCFVDRDPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O2/c1-27-18(26)14-8-25(24-23-14)17-12-6-11(20)7-13(21)16(12)22-15(17)9-2-4-10(19)5-3-9/h2-8,22H,1H3.
What are the key properties of methyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate?
methyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate has a molecular weight of 372.31 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 172606774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).