Geometry & MOs

Info

ID:	433422
PubChem CID:	135173559
Reduced:	O3N4C22H22 (2)
Stoich.:	A3B4C22D22 (2)
Weight, g/mol:	456.204907
ΔH_f, kcal/mol:	-60.72
Dipole, Da:	11.5
IP(EA), eV:	-8.41(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[4-(3-benzoyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]butanoate

Drug info:

PubChemData

Smile

CCC(=O)NC(=O)CN1C(=O)C2=C(C1=O)C(=CC=C2)OCCCCN3CCN(CC3)C4=CC=C(C=C4)N5C=C(C(=N5)C6=CC=NC=C6)C7=CC8=C(C=C7)/C(=N/O)/CC8

DOS

IR

Vibrations