Geometry & MOs

Info

ID:	431743
PubChem CID:	135171847
Reduced:	ClO2N3C21H28 (1)
Stoich.:	AB2C3D21E28 (1)
Weight, g/mol:	467.19574
ΔH_f, kcal/mol:	-50.76
Dipole, Da:	3.51
IP(EA), eV:	-8.44(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CN(C1CCOCC1)C2=C(C=C(C=C2)OC)NC3=CN=C(C=C3)Cl

DOS

IR

Vibrations