Geometry & MOs

Info

ID:	309678
PubChem CID:	126554252
Reduced:	OSN7H23C27 (1)
Stoich.:	ABC7D23E27 (1)
Weight, g/mol:	455.209658
ΔH_f, kcal/mol:	164.45
Dipole, Da:	9.52
IP(EA), eV:	-8.65(-2.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]-2-methylindole-5-carboxylate

Drug info:

PubChemData

Smile

CN(C)CC(=O)NC1=CC=CC(=C1)C2=NC=C3C(=C2)/C(=C/4\C=C5C(=CN=CC5=N4)C6=CC=CS6)/NN3

DOS

IR

Vibrations