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

C20H16F3N3O2 — CID 25050023

IUPACN-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]acetamide
SMILESCCn1c(-c2ccc(NC(C)=O)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C20H16F3N3O2/c1-3-26-18-10-15(28-20(21,22)23)8-9-16(18)17(11-24)19(26)13-4-6-14(7-5-13)25-12(2)27/h4-10H,3H2,1-2H3,(H,25,27)
InChIKeyOMCWBYPHHFZEFM-UHFFFAOYSA-N
MW387.36 g/mol
LogP5.06
Rot. Bonds4

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

N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]acetamide (PubChem CID 25050023) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]acetamide
PubChem CID25050023
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC NameN-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]acetamide
SMILESCCn1c(-c2ccc(NC(C)=O)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C20H16F3N3O2/c1-3-26-18-10-15(28-20(21,22)23)8-9-16(18)17(11-24)19(26)13-4-6-14(7-5-13)25-12(2)27/h4-10H,3H2,1-2H3,(H,25,27)
InChIKeyOMCWBYPHHFZEFM-UHFFFAOYSA-N
XLogP5.06
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.36
LogP ≤ 55.06
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]acetamide?
The IUPAC name of N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]acetamide (CID 25050023) is N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]acetamide is CCn1c(-c2ccc(NC(C)=O)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21.
What is the InChIKey of N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]acetamide?
The InChIKey is OMCWBYPHHFZEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-3-26-18-10-15(28-20(21,22)23)8-9-16(18)17(11-24)19(26)13-4-6-14(7-5-13)25-12(2)27/h4-10H,3H2,1-2H3,(H,25,27).
What are the key properties of N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]acetamide?
N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]acetamide has a molecular weight of 387.36 g/mol, XLogP of 5.06, 4 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]acetamide is sourced from PubChem (CID 25050023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).