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

C23H22F3N3O2 — CID 25051358

IUPACN-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-2,2-dimethylpropanamide
SMILESCCn1c(-c2ccc(NC(=O)C(C)(C)C)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C23H22F3N3O2/c1-5-29-19-12-16(31-23(24,25)26)10-11-17(19)18(13-27)20(29)14-6-8-15(9-7-14)28-21(30)22(2,3)4/h6-12H,5H2,1-4H3,(H,28,30)
InChIKeyLHQKFZUUMJKUTN-UHFFFAOYSA-N
MW429.44 g/mol
LogP6.08
Rot. Bonds4

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

N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-2,2-dimethylpropanamide (PubChem CID 25051358) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-2,2-dimethylpropanamide
PubChem CID25051358
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC NameN-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-2,2-dimethylpropanamide
SMILESCCn1c(-c2ccc(NC(=O)C(C)(C)C)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C23H22F3N3O2/c1-5-29-19-12-16(31-23(24,25)26)10-11-17(19)18(13-27)20(29)14-6-8-15(9-7-14)28-21(30)22(2,3)4/h6-12H,5H2,1-4H3,(H,28,30)
InChIKeyLHQKFZUUMJKUTN-UHFFFAOYSA-N
XLogP6.08
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 56.08
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]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-2,2-dimethylpropanamide (CID 25051358) is N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-2,2-dimethylpropanamide is CCn1c(-c2ccc(NC(=O)C(C)(C)C)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]-2,2-dimethylpropanamide?
The InChIKey is LHQKFZUUMJKUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-5-29-19-12-16(31-23(24,25)26)10-11-17(19)18(13-27)20(29)14-6-8-15(9-7-14)28-21(30)22(2,3)4/h6-12H,5H2,1-4H3,(H,28,30).
What are the key properties of N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-2,2-dimethylpropanamide?
N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 429.44 g/mol, XLogP of 6.08, 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 25051358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).