N-(5-cyano-1-methylindol-3-yl)-1-methyl-6-(trifluoromethyl)indole-3-carboxamide

C21H15F3N4O — CID 170653150

IUPACN-(5-cyano-1-methylindol-3-yl)-1-methyl-6-(trifluoromethyl)indole-3-carboxamide
SMILESCn1cc(NC(=O)c2cn(C)c3cc(C(F)(F)F)ccc23)c2cc(C#N)ccc21
InChIInChI=1S/C21H15F3N4O/c1-27-10-16(14-5-4-13(8-19(14)27)21(22,23)24)20(29)26-17-11-28(2)18-6-3-12(9-25)7-15(17)18/h3-8,10-11H,1-2H3,(H,26,29)
InChIKeyCKHAFMYOFZOXOT-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.81
Rot. Bonds2

About N-(5-cyano-1-methylindol-3-yl)-1-methyl-6-(trifluoromethyl)indole-3-carboxamide

N-(5-cyano-1-methylindol-3-yl)-1-methyl-6-(trifluoromethyl)indole-3-carboxamide (PubChem CID 170653150) has the molecular formula C21H15F3N4O and a molecular weight of 396.37 g/mol. Its IUPAC name is N-(5-cyano-1-methylindol-3-yl)-1-methyl-6-(trifluoromethyl)indole-3-carboxamide.

Molecular Properties

Compound NameN-(5-cyano-1-methylindol-3-yl)-1-methyl-6-(trifluoromethyl)indole-3-carboxamide
PubChem CID170653150
Molecular FormulaC21H15F3N4O
Molecular Weight396.37 g/mol
Exact Mass396.12
IUPAC NameN-(5-cyano-1-methylindol-3-yl)-1-methyl-6-(trifluoromethyl)indole-3-carboxamide
SMILESCn1cc(NC(=O)c2cn(C)c3cc(C(F)(F)F)ccc23)c2cc(C#N)ccc21
InChIInChI=1S/C21H15F3N4O/c1-27-10-16(14-5-4-13(8-19(14)27)21(22,23)24)20(29)26-17-11-28(2)18-6-3-12(9-25)7-15(17)18/h3-8,10-11H,1-2H3,(H,26,29)
InChIKeyCKHAFMYOFZOXOT-UHFFFAOYSA-N
XLogP4.81
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoro-1-[1-methyl-6-(trifluoromethyl)indol-3-yl]ethanone
CID 86664378
2,2-difluoro-2-[1-methyl-6-(trifluoromethyl)indol-3-yl]acetyl fluoride
CID 175473195
6-cyano-9-[4-(trifluoromethyl)phenyl]carbazole-3-carboxylic acid
CID 162680923
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxamide
CID 103510962
6-hydroxy-N,1-dimethylindole-3-carboxamide
CID 23572873
6-(trifluoromethyl)phenanthrene-3-carbonitrile
CID 623245
N-[2-cyano-4-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 115911270
N-[2-cyano-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxamide
CID 103117861
4-cyano-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 833847
N-[1-tert-butyl-5-(trifluoromethyl)indol-3-yl]-3,5-dichloropyridine-2-carboxamide
CID 167188399
1-[1-propan-2-yl-6-(trifluoromethyl)indol-3-yl]ethanone
CID 117122110
N,1,5-trimethylindole-3-carboxamide
CID 25149961

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-1-methylindol-3-yl)-1-methyl-6-(trifluoromethyl)indole-3-carboxamide?
The IUPAC name of N-(5-cyano-1-methylindol-3-yl)-1-methyl-6-(trifluoromethyl)indole-3-carboxamide (CID 170653150) is N-(5-cyano-1-methylindol-3-yl)-1-methyl-6-(trifluoromethyl)indole-3-carboxamide.
What is the SMILES notation for N-(5-cyano-1-methylindol-3-yl)-1-methyl-6-(trifluoromethyl)indole-3-carboxamide?
The canonical SMILES for N-(5-cyano-1-methylindol-3-yl)-1-methyl-6-(trifluoromethyl)indole-3-carboxamide is Cn1cc(NC(=O)c2cn(C)c3cc(C(F)(F)F)ccc23)c2cc(C#N)ccc21.
What is the InChIKey of N-(5-cyano-1-methylindol-3-yl)-1-methyl-6-(trifluoromethyl)indole-3-carboxamide?
The InChIKey is CKHAFMYOFZOXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O/c1-27-10-16(14-5-4-13(8-19(14)27)21(22,23)24)20(29)26-17-11-28(2)18-6-3-12(9-25)7-15(17)18/h3-8,10-11H,1-2H3,(H,26,29).
What are the key properties of N-(5-cyano-1-methylindol-3-yl)-1-methyl-6-(trifluoromethyl)indole-3-carboxamide?
N-(5-cyano-1-methylindol-3-yl)-1-methyl-6-(trifluoromethyl)indole-3-carboxamide has a molecular weight of 396.37 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-1-methylindol-3-yl)-1-methyl-6-(trifluoromethyl)indole-3-carboxamide is sourced from PubChem (CID 170653150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).