[5-bromo-2-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-1-yl] thiohypoiodite

C15H9BrF3IN2OS — CID 145253634

IUPAC[5-bromo-2-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-1-yl] thiohypoiodite
SMILESOC(c1ccc(C(F)(F)F)cn1)c1cc2cc(Br)ccc2n1SI
InChIInChI=1S/C15H9BrF3IN2OS/c16-10-2-4-12-8(5-10)6-13(22(12)24-20)14(23)11-3-1-9(7-21-11)15(17,18)19/h1-7,14,23H
InChIKeyGYKQVHUYBMZUMP-UHFFFAOYSA-N
MW529.12 g/mol
LogP5.75
Rot. Bonds3

About [5-bromo-2-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-1-yl] thiohypoiodite

[5-bromo-2-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-1-yl] thiohypoiodite (PubChem CID 145253634) has the molecular formula C15H9BrF3IN2OS and a molecular weight of 529.12 g/mol. Its IUPAC name is [5-bromo-2-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[5-bromo-2-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-1-yl] thiohypoiodite
PubChem CID145253634
Molecular FormulaC15H9BrF3IN2OS
Molecular Weight529.12 g/mol
Exact Mass527.86
IUPAC Name[5-bromo-2-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-1-yl] thiohypoiodite
SMILESOC(c1ccc(C(F)(F)F)cn1)c1cc2cc(Br)ccc2n1SI
InChIInChI=1S/C15H9BrF3IN2OS/c16-10-2-4-12-8(5-10)6-13(22(12)24-20)14(23)11-3-1-9(7-21-11)15(17,18)19/h1-7,14,23H
InChIKeyGYKQVHUYBMZUMP-UHFFFAOYSA-N
XLogP5.75
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.12
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [5-bromo-2-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-1-yl] thiohypoiodite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(R)-1-ethyl-N-(1-(4-(ethylsulfonyl)phenyl)-2-hydroxyethyl)-2-(5-(trifluoromethyl)picolinoyl)-1H-indole-5-carboxamide
CID 126556069
Eudistomin Y13
CID 70690409
1-(5-bromo-1H-indol-3-yl)-2,2,2-trifluoroethanol
CID 15687722
[2-(5-Bromo-1-methylindol-3-yl)-6-(trifluoromethyl)quinolin-4-yl]methanol
CID 18729557
(3-Bromo-phenyl)-(3-trifluoromethyl-pyridin-2-yl)-methanol
CID 59824996
(5-Bromo-1-ethyl-3-methylindol-2-yl)-(4-fluorophenyl)methanol
CID 69873825
1-(5-bromo-6-fluoro-3-pyridin-2-yl-1H-indol-2-yl)-2-methylsulfonylethanol
CID 70568192
1-(5-bromo-6-fluoro-3-pyridin-2-yl-1H-indol-2-yl)-2-methylsulfinylethanol
CID 70570148
[8-Bromo-2-(4-fluorophenyl)indolizin-3-yl]methanol
CID 91013277
1-(6-Bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanol
CID 135371864
3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol
CID 156312345
3-[5-Bromo-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol
CID 156312346

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-1-yl] thiohypoiodite?
The IUPAC name of [5-bromo-2-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-1-yl] thiohypoiodite (CID 145253634) is [5-bromo-2-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-1-yl] thiohypoiodite.
What is the SMILES notation for [5-bromo-2-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-1-yl] thiohypoiodite?
The canonical SMILES for [5-bromo-2-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-1-yl] thiohypoiodite is OC(c1ccc(C(F)(F)F)cn1)c1cc2cc(Br)ccc2n1SI.
What is the InChIKey of [5-bromo-2-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-1-yl] thiohypoiodite?
The InChIKey is GYKQVHUYBMZUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3IN2OS/c16-10-2-4-12-8(5-10)6-13(22(12)24-20)14(23)11-3-1-9(7-21-11)15(17,18)19/h1-7,14,23H.
What are the key properties of [5-bromo-2-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-1-yl] thiohypoiodite?
[5-bromo-2-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-1-yl] thiohypoiodite has a molecular weight of 529.12 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-1-yl] thiohypoiodite is sourced from PubChem (CID 145253634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).