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

C30H18BBrCl4F6N2O2 — CID 160803921

IUPAC5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid
SMILESFC(F)(F)c1cc2cc(-c3cccc(Cl)c3)c(Cl)cc2[nH]1.FC(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C15H8Cl2F3N.C9H4BrClF3N.C6H6BClO2/c16-10-3-1-2-8(4-10)11-5-9-6-14(15(18,19)20)21-13(9)7-12(11)17;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11;8-6-3-1-2-5(4-6)7(9)10/h1-7,21H;1-3,15H;1-4,9-10H
InChIKeySDKZYOBRHMLMSP-UHFFFAOYSA-N
MW785.00 g/mol
LogP10.78
Rot. Bonds2

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

5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid (PubChem CID 160803921) has the molecular formula C30H18BBrCl4F6N2O2 and a molecular weight of 785.00 g/mol. Its IUPAC name is 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid.

Molecular Properties

Compound Name5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid
PubChem CID160803921
Molecular FormulaC30H18BBrCl4F6N2O2
Molecular Weight785.00 g/mol
Exact Mass781.93
IUPAC Name5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid
SMILESFC(F)(F)c1cc2cc(-c3cccc(Cl)c3)c(Cl)cc2[nH]1.FC(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C15H8Cl2F3N.C9H4BrClF3N.C6H6BClO2/c16-10-3-1-2-8(4-10)11-5-9-6-14(15(18,19)20)21-13(9)7-12(11)17;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11;8-6-3-1-2-5(4-6)7(9)10/h1-7,21H;1-3,15H;1-4,9-10H
InChIKeySDKZYOBRHMLMSP-UHFFFAOYSA-N
XLogP10.78
TPSA72.04 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.00
LogP ≤ 510.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid?
The IUPAC name of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid (CID 160803921) is 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid.
What is the SMILES notation for 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid?
The canonical SMILES for 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid is FC(F)(F)c1cc2cc(-c3cccc(Cl)c3)c(Cl)cc2[nH]1.FC(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1.OB(O)c1cccc(Cl)c1.
What is the InChIKey of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid?
The InChIKey is SDKZYOBRHMLMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F3N.C9H4BrClF3N.C6H6BClO2/c16-10-3-1-2-8(4-10)11-5-9-6-14(15(18,19)20)21-13(9)7-12(11)17;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11;8-6-3-1-2-5(4-6)7(9)10/h1-7,21H;1-3,15H;1-4,9-10H.
What are the key properties of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid?
5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid has a molecular weight of 785.00 g/mol, XLogP of 10.78, 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-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid is sourced from PubChem (CID 160803921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).