Geometry & MOs

Info

ID:	395801
PubChem CID:	135026594
Reduced:	NH29C30 (1)
Stoich.:	AB29C30 (1)
Weight, g/mol:	417.194008
ΔH_f, kcal/mol:	79.33
Dipole, Da:	3.86
IP(EA), eV:	-7.73(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 2-[(2-hex-1-ynylphenyl)-indol-1-ylmethyl]propanedioate

Drug info:

PubChemData

Smile

CCCC1=C(C2=C(NC3=CC=CC=C3C2=C1C4=CC=CC=C4)C5=CC=CC=C5)CCC

DOS

IR

Vibrations