5-bromo-3-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]-1H-indole

C18H12BrF3N2 — CID 78321201

IUPAC5-bromo-3-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]-1H-indole
SMILESFC(F)(F)C(c1c[nH]c2ccccc12)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H12BrF3N2/c19-10-5-6-16-12(7-10)14(9-24-16)17(18(20,21)22)13-8-23-15-4-2-1-3-11(13)15/h1-9,17,23-24H
InChIKeyXUBLVFLZTOSBLP-UHFFFAOYSA-N
MW393.21 g/mol
LogP6.11
Rot. Bonds2

About 5-bromo-3-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]-1H-indole

5-bromo-3-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]-1H-indole (PubChem CID 78321201) has the molecular formula C18H12BrF3N2 and a molecular weight of 393.21 g/mol. Its IUPAC name is 5-bromo-3-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]-1H-indole.

Molecular Properties

Compound Name5-bromo-3-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]-1H-indole
PubChem CID78321201
Molecular FormulaC18H12BrF3N2
Molecular Weight393.21 g/mol
Exact Mass392.01
IUPAC Name5-bromo-3-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]-1H-indole
SMILESFC(F)(F)C(c1c[nH]c2ccccc12)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H12BrF3N2/c19-10-5-6-16-12(7-10)14(9-24-16)17(18(20,21)22)13-8-23-15-4-2-1-3-11(13)15/h1-9,17,23-24H
InChIKeyXUBLVFLZTOSBLP-UHFFFAOYSA-N
XLogP6.11
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.21
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethanamine
CID 42553559
(1R)-1-(5-bromo-1H-indol-3-yl)ethanamine
CID 79018503
5-bromo-3-(3-methylbutan-2-yl)-1H-indole
CID 106985167
(2R)-2-(5-bromo-1H-indol-3-yl)-2-phenylethanol
CID 10892445
(1S)-1-(5-bromo-1H-indol-3-yl)ethanamine;hydrochloride
CID 171225851
(1R,2S)-2-(5-bromo-1H-indol-3-yl)-1,2-diphenylethanol
CID 102147782
5-bromo-3-butan-2-yl-1H-indole
CID 106985240
(1S)-1-(5-bromo-1H-indol-3-yl)-3-fluoropropan-1-amine
CID 171225867
2-[(3-bromophenyl)-(1H-indol-3-yl)methyl]phenol
CID 172711246
5-bromo-3-(1,3-diphenylpropyl)-1H-indole
CID 102325643
(1R)-1-(5-bromo-1H-indol-3-yl)propan-1-amine
CID 79015819
2-(5-bromo-1H-indol-3-yl)-2-hydroxyacetic acid
CID 115073394

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]-1H-indole?
The IUPAC name of 5-bromo-3-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]-1H-indole (CID 78321201) is 5-bromo-3-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]-1H-indole.
What is the SMILES notation for 5-bromo-3-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]-1H-indole?
The canonical SMILES for 5-bromo-3-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]-1H-indole is FC(F)(F)C(c1c[nH]c2ccccc12)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]-1H-indole?
The InChIKey is XUBLVFLZTOSBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF3N2/c19-10-5-6-16-12(7-10)14(9-24-16)17(18(20,21)22)13-8-23-15-4-2-1-3-11(13)15/h1-9,17,23-24H.
What are the key properties of 5-bromo-3-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]-1H-indole?
5-bromo-3-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]-1H-indole has a molecular weight of 393.21 g/mol, XLogP of 6.11, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]-1H-indole is sourced from PubChem (CID 78321201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).