Molecule ID: 187238

IUPAC Name: 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-iodo-1H-indole-2-carbonitrile

Description: The molecule is an indole that is 1H-indole substituted at positions 2, 3 and 7 by cyano, iodo and 3-(tert-butylamino)-2-hydroxypropoxy groups respectively. It has a role as a beta-adrenergic antagonist and a serotonergic antagonist. It is a member of indoles, a nitrile, an organoiodine compound, an aromatic ether, a secondary alcohol and a secondary amino compound.

SMILES: CC(C)(C)NCC(O)COc1cccc2[nH]c(C#N)c(I)c12

SELFIES: [C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][NH1][C][Branch1][Ring1][C][#N][=C][Branch1][C][I][C][Ring1][N][=Ring1][Branch2]

InChI: InChI=1S/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3

Molecular Properties:
- Polar Surface Area: 81.1 Ų
- LogP: 2.7