Geometry & MOs

Info

ID:	431844
PubChem CID:	135171958
Reduced:	O4N6H24C27 (1)
Stoich.:	A4B6C24D27 (1)
Weight, g/mol:	467.19574
ΔH_f, kcal/mol:	-5.69
Dipole, Da:	7.15
IP(EA), eV:	-8.89(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-[3-acetyl-6-(2-methylpyrimidin-5-yl)-5-(2-pyrimidin-5-ylethynyl)indol-1-yl]acetate

Drug info:

PubChemData

Smile

CC(=O)C1=CN(C2=C1C=C(C(=C2)NC(=O)C3=CN=CN=C3)C#CC4=CN=CN=C4)CC(=O)OC(C)(C)C

DOS

IR

Vibrations