Geometry & MOs

Info

ID:	132532
PubChem CID:	51375447
Reduced:	BrN2O3H18C22 (1)
Stoich.:	AB2C3D18E22 (1)
Weight, g/mol:	437.05008
ΔH_f, kcal/mol:	-13.6
Dipole, Da:	2.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770530
Charge, e:	-1

Chem-info

IUPAC name:

(2R)-3-acetyl-2-(4-bromophenyl)-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-4-olate

Drug info:

PubChemData

Smile

CC(=O)C1=C(C(=O)N([C@H]1C2=CC=C(C=C2)Br)CCC3=CNC4=CC=CC=C43)[O-]

DOS

IR

Vibrations