Geometry & MOs

Info

ID:	80174
PubChem CID:	49833402
Reduced:	N3O4C29H41 (1)
Stoich.:	A3B4C29D41 (1)
Weight, g/mol:	538.0295
ΔH_f, kcal/mol:	-117.38
Dipole, Da:	6.99
IP(EA), eV:	-8.47(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-chlorophenyl) 6-bromo-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CCNC(=O)[C@@H]2[C@H]3C=C[C@H]([C@H]2C(=O)NCCCCN4CCCC4)C35CC5)OC

DOS

IR

Vibrations