1-[2-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]-N-methylmethanamine

C15H14BrF3N4 — CID 157047279

IUPAC1-[2-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]-N-methylmethanamine
SMILESCNCC1=NC(c2cc3c(Br)cccc3n2CC(F)(F)F)=NC1
InChIInChI=1S/C15H14BrF3N4/c1-20-6-9-7-21-14(22-9)13-5-10-11(16)3-2-4-12(10)23(13)8-15(17,18)19/h2-5,20H,6-8H2,1H3
InChIKeyQOAKLPJYIGBGEG-UHFFFAOYSA-N
MW387.20 g/mol
LogP3.39
Rot. Bonds4

About 1-[2-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]-N-methylmethanamine

1-[2-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]-N-methylmethanamine (PubChem CID 157047279) has the molecular formula C15H14BrF3N4 and a molecular weight of 387.20 g/mol. Its IUPAC name is 1-[2-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]-N-methylmethanamine
PubChem CID157047279
Molecular FormulaC15H14BrF3N4
Molecular Weight387.20 g/mol
Exact Mass386.04
IUPAC Name1-[2-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]-N-methylmethanamine
SMILESCNCC1=NC(c2cc3c(Br)cccc3n2CC(F)(F)F)=NC1
InChIInChI=1S/C15H14BrF3N4/c1-20-6-9-7-21-14(22-9)13-5-10-11(16)3-2-4-12(10)23(13)8-15(17,18)19/h2-5,20H,6-8H2,1H3
InChIKeyQOAKLPJYIGBGEG-UHFFFAOYSA-N
XLogP3.39
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.20
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]-N-methylmethanamine (CID 157047279) is 1-[2-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]-N-methylmethanamine is CNCC1=NC(c2cc3c(Br)cccc3n2CC(F)(F)F)=NC1.
What is the InChIKey of 1-[2-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]-N-methylmethanamine?
The InChIKey is QOAKLPJYIGBGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF3N4/c1-20-6-9-7-21-14(22-9)13-5-10-11(16)3-2-4-12(10)23(13)8-15(17,18)19/h2-5,20H,6-8H2,1H3.
What are the key properties of 1-[2-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]-N-methylmethanamine?
1-[2-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]-N-methylmethanamine has a molecular weight of 387.20 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 157047279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).