5-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole

C32H24BBrCl2F6N2O2 — CID 161243607

IUPAC5-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole
SMILESCc1ccc(-c2ccc3[nH]c(C(F)(F)F)cc3c2)c(Cl)c1.Cc1ccc(B(O)O)c(Cl)c1.FC(F)(F)c1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C16H11ClF3N.C9H5BrF3N.C7H8BClO2/c1-9-2-4-12(13(17)6-9)10-3-5-14-11(7-10)8-15(21-14)16(18,19)20;10-6-1-2-7-5(3-6)4-8(14-7)9(11,12)13;1-5-2-3-6(8(10)11)7(9)4-5/h2-8,21H,1H3;1-4,14H;2-4,10-11H,1H3
InChIKeyVAILBAJFDUOUMI-UHFFFAOYSA-N
MW744.17 g/mol
LogP10.09
Rot. Bonds2

About 5-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole

5-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole (PubChem CID 161243607) has the molecular formula C32H24BBrCl2F6N2O2 and a molecular weight of 744.17 g/mol. Its IUPAC name is 5-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole.

Molecular Properties

Compound Name5-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole
PubChem CID161243607
Molecular FormulaC32H24BBrCl2F6N2O2
Molecular Weight744.17 g/mol
Exact Mass742.04
IUPAC Name5-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole
SMILESCc1ccc(-c2ccc3[nH]c(C(F)(F)F)cc3c2)c(Cl)c1.Cc1ccc(B(O)O)c(Cl)c1.FC(F)(F)c1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C16H11ClF3N.C9H5BrF3N.C7H8BClO2/c1-9-2-4-12(13(17)6-9)10-3-5-14-11(7-10)8-15(21-14)16(18,19)20;10-6-1-2-7-5(3-6)4-8(14-7)9(11,12)13;1-5-2-3-6(8(10)11)7(9)4-5/h2-8,21H,1H3;1-4,14H;2-4,10-11H,1H3
InChIKeyVAILBAJFDUOUMI-UHFFFAOYSA-N
XLogP10.09
TPSA72.04 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.17
LogP ≤ 510.09
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-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole?
The IUPAC name of 5-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole (CID 161243607) is 5-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole.
What is the SMILES notation for 5-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole?
The canonical SMILES for 5-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole is Cc1ccc(-c2ccc3[nH]c(C(F)(F)F)cc3c2)c(Cl)c1.Cc1ccc(B(O)O)c(Cl)c1.FC(F)(F)c1cc2cc(Br)ccc2[nH]1.
What is the InChIKey of 5-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole?
The InChIKey is VAILBAJFDUOUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N.C9H5BrF3N.C7H8BClO2/c1-9-2-4-12(13(17)6-9)10-3-5-14-11(7-10)8-15(21-14)16(18,19)20;10-6-1-2-7-5(3-6)4-8(14-7)9(11,12)13;1-5-2-3-6(8(10)11)7(9)4-5/h2-8,21H,1H3;1-4,14H;2-4,10-11H,1H3.
What are the key properties of 5-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole?
5-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole has a molecular weight of 744.17 g/mol, XLogP of 10.09, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole is sourced from PubChem (CID 161243607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).