N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]propanamide

C21H18F3N3O2 — CID 25051355

IUPACN-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)(F)F)cc3n2CC)cc1
InChIInChI=1S/C21H18F3N3O2/c1-3-19(28)26-14-7-5-13(6-8-14)20-17(12-25)16-10-9-15(29-21(22,23)24)11-18(16)27(20)4-2/h5-11H,3-4H2,1-2H3,(H,26,28)
InChIKeyGVGLTEFGNIVHPZ-UHFFFAOYSA-N
MW401.39 g/mol
LogP5.45
Rot. Bonds5

About N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]propanamide

N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]propanamide (PubChem CID 25051355) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]propanamide
PubChem CID25051355
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC NameN-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)(F)F)cc3n2CC)cc1
InChIInChI=1S/C21H18F3N3O2/c1-3-19(28)26-14-7-5-13(6-8-14)20-17(12-25)16-10-9-15(29-21(22,23)24)11-18(16)27(20)4-2/h5-11H,3-4H2,1-2H3,(H,26,28)
InChIKeyGVGLTEFGNIVHPZ-UHFFFAOYSA-N
XLogP5.45
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]propanamide?
The IUPAC name of N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]propanamide (CID 25051355) is N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]propanamide.
What is the SMILES notation for N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]propanamide?
The canonical SMILES for N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]propanamide is CCC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)(F)F)cc3n2CC)cc1.
What is the InChIKey of N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]propanamide?
The InChIKey is GVGLTEFGNIVHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-3-19(28)26-14-7-5-13(6-8-14)20-17(12-25)16-10-9-15(29-21(22,23)24)11-18(16)27(20)4-2/h5-11H,3-4H2,1-2H3,(H,26,28).
What are the key properties of N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]propanamide?
N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]propanamide has a molecular weight of 401.39 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]propanamide is sourced from PubChem (CID 25051355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).