5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(3,4-dichlorophenyl)boronic acid

C30H16BBrCl6F6N2O2 — CID 158947208

IUPAC5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(3,4-dichlorophenyl)boronic acid
SMILESFC(F)(F)c1cc2cc(-c3ccc(Cl)c(Cl)c3)c(Cl)cc2[nH]1.FC(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1.OB(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H7Cl3F3N.C9H4BrClF3N.C6H5BCl2O2/c16-10-2-1-7(4-12(10)18)9-3-8-5-14(15(19,20)21)22-13(8)6-11(9)17;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11;8-5-2-1-4(7(10)11)3-6(5)9/h1-6,22H;1-3,15H;1-3,10-11H
InChIKeyJKYWEJXDVYZLMD-UHFFFAOYSA-N
MW853.89 g/mol
LogP12.09
Rot. Bonds2

About 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(3,4-dichlorophenyl)boronic acid

5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(3,4-dichlorophenyl)boronic acid (PubChem CID 158947208) has the molecular formula C30H16BBrCl6F6N2O2 and a molecular weight of 853.89 g/mol. Its IUPAC name is 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(3,4-dichlorophenyl)boronic acid.

Molecular Properties

Compound Name5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(3,4-dichlorophenyl)boronic acid
PubChem CID158947208
Molecular FormulaC30H16BBrCl6F6N2O2
Molecular Weight853.89 g/mol
Exact Mass849.85
IUPAC Name5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(3,4-dichlorophenyl)boronic acid
SMILESFC(F)(F)c1cc2cc(-c3ccc(Cl)c(Cl)c3)c(Cl)cc2[nH]1.FC(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1.OB(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H7Cl3F3N.C9H4BrClF3N.C6H5BCl2O2/c16-10-2-1-7(4-12(10)18)9-3-8-5-14(15(19,20)21)22-13(8)6-11(9)17;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11;8-5-2-1-4(7(10)11)3-6(5)9/h1-6,22H;1-3,15H;1-3,10-11H
InChIKeyJKYWEJXDVYZLMD-UHFFFAOYSA-N
XLogP12.09
TPSA72.04 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.89
LogP ≤ 512.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(3,4-dichlorophenyl)boronic acid 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

5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(4-methylphenyl)boronic acid
CID 158620834
potassium;5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;2-[6-chloro-2-(trifluoromethyl)-1H-indol-5-yl]benzonitrile;(2-cyanophenyl)boronic acid;oxido-oxidooxy-oxophosphanium;potassiopotassium
CID 160987080
1-[2-[6-chloro-2-(trifluoromethyl)-1H-indol-5-yl]phenyl]-N,N-dimethylmethanamine;hydrochloride
CID 118588958
1-(4-bromo-3-chlorophenyl)-2,4,5-trichlorobenzene
CID 101446693
5-chloro-2-(trifluoromethyl)-1H-indole-6-carbaldehyde
CID 82383639
2-(3,4-dichlorophenyl)-6-(trifluoromethyl)-1H-pyridin-4-one
CID 118842069
N-(2-bromo-4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;(3-chloro-4-fluorophenyl)boronic acid;N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 157074878
6-chloro-5-[2-chloro-4-(trifluoromethyl)phenyl]-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-indole
CID 118589031
[3,5-bis(trifluoromethyl)phenyl]boronic acid;2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;2,6-dibromopyridine
CID 157261951
1,2-dichloro-4-[4-chloro-2-(trifluoromethyl)phenyl]benzene
CID 134627973
4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 91926908
6-chloro-5-(2-chloro-4-methylphenyl)-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-indole
CID 118593011

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(3,4-dichlorophenyl)boronic acid?
The IUPAC name of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(3,4-dichlorophenyl)boronic acid (CID 158947208) is 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(3,4-dichlorophenyl)boronic acid.
What is the SMILES notation for 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(3,4-dichlorophenyl)boronic acid?
The canonical SMILES for 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(3,4-dichlorophenyl)boronic acid is FC(F)(F)c1cc2cc(-c3ccc(Cl)c(Cl)c3)c(Cl)cc2[nH]1.FC(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1.OB(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(3,4-dichlorophenyl)boronic acid?
The InChIKey is JKYWEJXDVYZLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl3F3N.C9H4BrClF3N.C6H5BCl2O2/c16-10-2-1-7(4-12(10)18)9-3-8-5-14(15(19,20)21)22-13(8)6-11(9)17;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11;8-5-2-1-4(7(10)11)3-6(5)9/h1-6,22H;1-3,15H;1-3,10-11H.
What are the key properties of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(3,4-dichlorophenyl)boronic acid?
5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(3,4-dichlorophenyl)boronic acid has a molecular weight of 853.89 g/mol, XLogP of 12.09, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(3,4-dichlorophenyl)boronic acid is sourced from PubChem (CID 158947208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).