Geometry & MOs

Info

ID:

380612

PubChem CID:

134971102

Reduced:

BrN3O11C39H42 (1)

Stoich.:

AB3C11D39E42 (1)

Weight, g/mol:

421.117021

ΔHf, kcal/mol:

-339.22

Dipole, Da:

1.62

IP(EA), eV:

 -8.94(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 8-(2,3-dimethyl-1-benzothiophen-7-yl)-2,3-dimethyl-7,8-dihydro-6H-thieno[2,3-e]indole-7-carboxylate

Drug info:

PubChemData

Smile

CC1=C2C=C(C=C(C2=CC=C1)C(=O)O[C@H](C(=O)N/C(=C(\[C@H]([C@H](C)[C@@H]3CN3C(=O)OCC4=CC=CC=C4)OC(=O)C)/Br)/C(=O)NCC(=O)C)[C@@]5(CO5)C)OC

DOS

IR

Vibrations