Geometry & MOs

Info

ID:	398122
PubChem CID:	135031859
Reduced:	NOC14H14 (1)
Stoich.:	ABC14D14 (1)
Weight, g/mol:	553.276299
ΔH_f, kcal/mol:	33.04
Dipole, Da:	4.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.863940
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-benzyl-8b-[(2R,5R)-2,5-dimethyl-1-(1-methylindol-3-yl)thiolan-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=CC=C1)NC(=C2C=CC=C2)[O-]

DOS

IR

Vibrations