Geometry & MOs

Info

ID:	127260
PubChem CID:	50996558
Reduced:	SN6O6C28H36 (1)
Stoich.:	AB6C6D28E36 (1)
Weight, g/mol:	451.161995
ΔH_f, kcal/mol:	-213.92
Dipole, Da:	10.3
IP(EA), eV:	-8.91(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-2,3-dihydroindol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

Drug info:

PubChemData

Smile

CC1=NN(C2=C1C(=O)NC(C2)(C)C)C3=CC(=C(C=C3)C(=O)N)NC4CCN(CC4)S(=O)(=O)C5CCC(=CC5)C(=O)O

DOS

IR

Vibrations