[2-[5-cyano-2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)indol-1-yl]ethanimidoyl] 5-bromopyridine-3-carboximidate

C20H12BrF6N5O — CID 143654046

IUPAC[2-[5-cyano-2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)indol-1-yl]ethanimidoyl] 5-bromopyridine-3-carboximidate
SMILES[H]/N=C(/Cn1c(CC(F)(F)F)cc2c(C(F)(F)F)c(C#N)ccc21)O/C(=N/[H])c1cncc(Br)c1
InChIInChI=1S/C20H12BrF6N5O/c21-12-3-11(7-31-8-12)18(30)33-16(29)9-32-13(5-19(22,23)24)4-14-15(32)2-1-10(6-28)17(14)20(25,26)27/h1-4,7-8,29-30H,5,9H2/b29-16-,30-18+
InChIKeyRYKNMWYKXNRUQW-NNLWNKRPSA-N
MW532.24 g/mol
LogP5.81
Rot. Bonds4

About [2-[5-cyano-2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)indol-1-yl]ethanimidoyl] 5-bromopyridine-3-carboximidate

[2-[5-cyano-2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)indol-1-yl]ethanimidoyl] 5-bromopyridine-3-carboximidate (PubChem CID 143654046) has the molecular formula C20H12BrF6N5O and a molecular weight of 532.24 g/mol. Its IUPAC name is [2-[5-cyano-2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)indol-1-yl]ethanimidoyl] 5-bromopyridine-3-carboximidate.

Molecular Properties

Compound Name[2-[5-cyano-2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)indol-1-yl]ethanimidoyl] 5-bromopyridine-3-carboximidate
PubChem CID143654046
Molecular FormulaC20H12BrF6N5O
Molecular Weight532.24 g/mol
Exact Mass531.01
IUPAC Name[2-[5-cyano-2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)indol-1-yl]ethanimidoyl] 5-bromopyridine-3-carboximidate
SMILES[H]/N=C(/Cn1c(CC(F)(F)F)cc2c(C(F)(F)F)c(C#N)ccc21)O/C(=N/[H])c1cncc(Br)c1
InChIInChI=1S/C20H12BrF6N5O/c21-12-3-11(7-31-8-12)18(30)33-16(29)9-32-13(5-19(22,23)24)4-14-15(32)2-1-10(6-28)17(14)20(25,26)27/h1-4,7-8,29-30H,5,9H2/b29-16-,30-18+
InChIKeyRYKNMWYKXNRUQW-NNLWNKRPSA-N
XLogP5.81
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.24
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[5-cyano-2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)indol-1-yl]ethanimidoyl] 5-bromopyridine-3-carboximidate?
The IUPAC name of [2-[5-cyano-2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)indol-1-yl]ethanimidoyl] 5-bromopyridine-3-carboximidate (CID 143654046) is [2-[5-cyano-2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)indol-1-yl]ethanimidoyl] 5-bromopyridine-3-carboximidate.
What is the SMILES notation for [2-[5-cyano-2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)indol-1-yl]ethanimidoyl] 5-bromopyridine-3-carboximidate?
The canonical SMILES for [2-[5-cyano-2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)indol-1-yl]ethanimidoyl] 5-bromopyridine-3-carboximidate is [H]/N=C(/Cn1c(CC(F)(F)F)cc2c(C(F)(F)F)c(C#N)ccc21)O/C(=N/[H])c1cncc(Br)c1.
What is the InChIKey of [2-[5-cyano-2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)indol-1-yl]ethanimidoyl] 5-bromopyridine-3-carboximidate?
The InChIKey is RYKNMWYKXNRUQW-NNLWNKRPSA-N. The full InChI is InChI=1S/C20H12BrF6N5O/c21-12-3-11(7-31-8-12)18(30)33-16(29)9-32-13(5-19(22,23)24)4-14-15(32)2-1-10(6-28)17(14)20(25,26)27/h1-4,7-8,29-30H,5,9H2/b29-16-,30-18+.
What are the key properties of [2-[5-cyano-2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)indol-1-yl]ethanimidoyl] 5-bromopyridine-3-carboximidate?
[2-[5-cyano-2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)indol-1-yl]ethanimidoyl] 5-bromopyridine-3-carboximidate has a molecular weight of 532.24 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-cyano-2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)indol-1-yl]ethanimidoyl] 5-bromopyridine-3-carboximidate is sourced from PubChem (CID 143654046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).