Geometry & MOs

Info

ID:	413992
PubChem CID:	135086945
Reduced:	BrN2O2C26H29 (1)
Stoich.:	AB2C2D26E29 (1)
Weight, g/mol:	492.14124
ΔH_f, kcal/mol:	16.36
Dipole, Da:	5.59
IP(EA), eV:	-8.33(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[5-[2-bromo-3-(tert-butyliminomethyl)indol-1-yl]pent-1-ynyl]benzoate

Drug info:

PubChemData

Smile

CC(C)(C)N=CC1=C(N(C2=CC=CC=C21)CCCC#CC(C3=CC=C(C=C3)OC)O)Br

DOS

IR

Vibrations