2-[5-[[1-(1-methylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C21H21F3N6 — CID 157048267

IUPAC2-[5-[[1-(1-methylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESC=C(NCC1=NC(c2cc3c(N)cccc3n2CC(F)(F)F)=NC1)c1ccn(C)c1
InChIInChI=1S/C21H21F3N6/c1-13(14-6-7-29(2)11-14)26-9-15-10-27-20(28-15)19-8-16-17(25)4-3-5-18(16)30(19)12-21(22,23)24/h3-8,11,26H,1,9-10,12,25H2,2H3
InChIKeyUXELGVYJHXONAS-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.59
Rot. Bonds6

About 2-[5-[[1-(1-methylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[5-[[1-(1-methylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 157048267) has the molecular formula C21H21F3N6 and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-[5-[[1-(1-methylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound Name2-[5-[[1-(1-methylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID157048267
Molecular FormulaC21H21F3N6
Molecular Weight414.44 g/mol
Exact Mass414.18
IUPAC Name2-[5-[[1-(1-methylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESC=C(NCC1=NC(c2cc3c(N)cccc3n2CC(F)(F)F)=NC1)c1ccn(C)c1
InChIInChI=1S/C21H21F3N6/c1-13(14-6-7-29(2)11-14)26-9-15-10-27-20(28-15)19-8-16-17(25)4-3-5-18(16)30(19)12-21(22,23)24/h3-8,11,26H,1,9-10,12,25H2,2H3
InChIKeyUXELGVYJHXONAS-UHFFFAOYSA-N
XLogP3.59
TPSA72.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5-[[1-(1-methylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-(1-methylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of 2-[5-[[1-(1-methylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 157048267) is 2-[5-[[1-(1-methylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for 2-[5-[[1-(1-methylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for 2-[5-[[1-(1-methylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is C=C(NCC1=NC(c2cc3c(N)cccc3n2CC(F)(F)F)=NC1)c1ccn(C)c1.
What is the InChIKey of 2-[5-[[1-(1-methylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is UXELGVYJHXONAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6/c1-13(14-6-7-29(2)11-14)26-9-15-10-27-20(28-15)19-8-16-17(25)4-3-5-18(16)30(19)12-21(22,23)24/h3-8,11,26H,1,9-10,12,25H2,2H3.
What are the key properties of 2-[5-[[1-(1-methylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
2-[5-[[1-(1-methylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 414.44 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-(1-methylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 157048267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).