N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide

C22H19FN6O — CID 118962086

IUPACN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide
SMILESCc1cn(C)c2ccc(CC(=O)Nc3cnn(Cc4ccc(C#N)c(F)c4)n3)cc12
InChIInChI=1S/C22H19FN6O/c1-14-12-28(2)20-6-4-15(7-18(14)20)9-22(30)26-21-11-25-29(27-21)13-16-3-5-17(10-24)19(23)8-16/h3-8,11-12H,9,13H2,1-2H3,(H,26,27,30)
InChIKeyXUIQOCLSYOUNKX-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.32
Rot. Bonds5

About N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide

N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide (PubChem CID 118962086) has the molecular formula C22H19FN6O and a molecular weight of 402.43 g/mol. Its IUPAC name is N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide
PubChem CID118962086
Molecular FormulaC22H19FN6O
Molecular Weight402.43 g/mol
Exact Mass402.16
IUPAC NameN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide
SMILESCc1cn(C)c2ccc(CC(=O)Nc3cnn(Cc4ccc(C#N)c(F)c4)n3)cc12
InChIInChI=1S/C22H19FN6O/c1-14-12-28(2)20-6-4-15(7-18(14)20)9-22(30)26-21-11-25-29(27-21)13-16-3-5-17(10-24)19(23)8-16/h3-8,11-12H,9,13H2,1-2H3,(H,26,27,30)
InChIKeyXUIQOCLSYOUNKX-UHFFFAOYSA-N
XLogP3.32
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide?
The IUPAC name of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide (CID 118962086) is N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide.
What is the SMILES notation for N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide?
The canonical SMILES for N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide is Cc1cn(C)c2ccc(CC(=O)Nc3cnn(Cc4ccc(C#N)c(F)c4)n3)cc12.
What is the InChIKey of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide?
The InChIKey is XUIQOCLSYOUNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O/c1-14-12-28(2)20-6-4-15(7-18(14)20)9-22(30)26-21-11-25-29(27-21)13-16-3-5-17(10-24)19(23)8-16/h3-8,11-12H,9,13H2,1-2H3,(H,26,27,30).
What are the key properties of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide?
N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide has a molecular weight of 402.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide is sourced from PubChem (CID 118962086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).