2-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide

C21H22F3N5O — CID 110996401

IUPAC2-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C21H22F3N5O/c1-2-25-21(26-10-9-13-11-27-16-6-4-3-5-14(13)16)28-12-18(30)29-17-8-7-15(22)19(23)20(17)24/h3-8,11,27H,2,9-10,12H2,1H3,(H,29,30)(H2,25,26,28)
InChIKeyUKSLQQHZQACVFZ-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.32
Rot. Bonds7

About 2-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 110996401) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID110996401
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name2-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C21H22F3N5O/c1-2-25-21(26-10-9-13-11-27-16-6-4-3-5-14(13)16)28-12-18(30)29-17-8-7-15(22)19(23)20(17)24/h3-8,11,27H,2,9-10,12H2,1H3,(H,29,30)(H2,25,26,28)
InChIKeyUKSLQQHZQACVFZ-UHFFFAOYSA-N
XLogP3.32
TPSA81.31 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[[ethylamino-(3-phenylpropylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111199112
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111395273
2-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111972479
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111395272
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-propylguanidine
CID 110996369
2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111888256
2-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-propylacetamide
CID 111972304
N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 110996221
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 110965889
methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate
CID 110997171
2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111888898
methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 110997170

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 110996401) is 2-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide is CCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is UKSLQQHZQACVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-2-25-21(26-10-9-13-11-27-16-6-4-3-5-14(13)16)28-12-18(30)29-17-8-7-15(22)19(23)20(17)24/h3-8,11,27H,2,9-10,12H2,1H3,(H,29,30)(H2,25,26,28).
What are the key properties of 2-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 417.44 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 110996401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).