5-bromo-1H-indole;5-bromo-1-[3-(trifluoromethoxy)phenyl]indole;ethane;methane

C26H25Br2F3N2O — CID 144633545

IUPAC5-bromo-1H-indole;5-bromo-1-[3-(trifluoromethoxy)phenyl]indole;ethane;methane
SMILESBrc1ccc2[nH]ccc2c1.C.CC.FC(F)(F)Oc1cccc(-n2ccc3cc(Br)ccc32)c1
InChIInChI=1S/C15H9BrF3NO.C8H6BrN.C2H6.CH4/c16-11-4-5-14-10(8-11)6-7-20(14)12-2-1-3-13(9-12)21-15(17,18)19;9-7-1-2-8-6(5-7)3-4-10-8;1-2;/h1-9H;1-5,10H;1-2H3;1H4
InChIKeyOEOZHJDUVWJTMA-UHFFFAOYSA-N
MW598.30 g/mol
LogP9.88
Rot. Bonds2

About 5-bromo-1H-indole;5-bromo-1-[3-(trifluoromethoxy)phenyl]indole;ethane;methane

5-bromo-1H-indole;5-bromo-1-[3-(trifluoromethoxy)phenyl]indole;ethane;methane (PubChem CID 144633545) has the molecular formula C26H25Br2F3N2O and a molecular weight of 598.30 g/mol. Its IUPAC name is 5-bromo-1H-indole;5-bromo-1-[3-(trifluoromethoxy)phenyl]indole;ethane;methane.

Molecular Properties

Compound Name5-bromo-1H-indole;5-bromo-1-[3-(trifluoromethoxy)phenyl]indole;ethane;methane
PubChem CID144633545
Molecular FormulaC26H25Br2F3N2O
Molecular Weight598.30 g/mol
Exact Mass596.03
IUPAC Name5-bromo-1H-indole;5-bromo-1-[3-(trifluoromethoxy)phenyl]indole;ethane;methane
SMILESBrc1ccc2[nH]ccc2c1.C.CC.FC(F)(F)Oc1cccc(-n2ccc3cc(Br)ccc32)c1
InChIInChI=1S/C15H9BrF3NO.C8H6BrN.C2H6.CH4/c16-11-4-5-14-10(8-11)6-7-20(14)12-2-1-3-13(9-12)21-15(17,18)19;9-7-1-2-8-6(5-7)3-4-10-8;1-2;/h1-9H;1-5,10H;1-2H3;1H4
InChIKeyOEOZHJDUVWJTMA-UHFFFAOYSA-N
XLogP9.88
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.30
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-indole;5-bromo-1-[3-(trifluoromethoxy)phenyl]indole;ethane;methane?
The IUPAC name of 5-bromo-1H-indole;5-bromo-1-[3-(trifluoromethoxy)phenyl]indole;ethane;methane (CID 144633545) is 5-bromo-1H-indole;5-bromo-1-[3-(trifluoromethoxy)phenyl]indole;ethane;methane.
What is the SMILES notation for 5-bromo-1H-indole;5-bromo-1-[3-(trifluoromethoxy)phenyl]indole;ethane;methane?
The canonical SMILES for 5-bromo-1H-indole;5-bromo-1-[3-(trifluoromethoxy)phenyl]indole;ethane;methane is Brc1ccc2[nH]ccc2c1.C.CC.FC(F)(F)Oc1cccc(-n2ccc3cc(Br)ccc32)c1.
What is the InChIKey of 5-bromo-1H-indole;5-bromo-1-[3-(trifluoromethoxy)phenyl]indole;ethane;methane?
The InChIKey is OEOZHJDUVWJTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3NO.C8H6BrN.C2H6.CH4/c16-11-4-5-14-10(8-11)6-7-20(14)12-2-1-3-13(9-12)21-15(17,18)19;9-7-1-2-8-6(5-7)3-4-10-8;1-2;/h1-9H;1-5,10H;1-2H3;1H4.
What are the key properties of 5-bromo-1H-indole;5-bromo-1-[3-(trifluoromethoxy)phenyl]indole;ethane;methane?
5-bromo-1H-indole;5-bromo-1-[3-(trifluoromethoxy)phenyl]indole;ethane;methane has a molecular weight of 598.30 g/mol, XLogP of 9.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-indole;5-bromo-1-[3-(trifluoromethoxy)phenyl]indole;ethane;methane is sourced from PubChem (CID 144633545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).