methyl 3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2-methylpropanoate;hydroiodide

C19H29IN4O2 — CID 111341614

IUPACmethyl 3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\CC(C)C(=O)OC)NCCCn1ccc2ccccc21.I
InChIInChI=1S/C19H28N4O2.HI/c1-4-20-19(22-14-15(2)18(24)25-3)21-11-7-12-23-13-10-16-8-5-6-9-17(16)23;/h5-6,8-10,13,15H,4,7,11-12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyAXBYKJQUKLYWSA-UHFFFAOYSA-N
MW472.37 g/mol
LogP3.01
Rot. Bonds8

About methyl 3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2-methylpropanoate;hydroiodide

methyl 3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2-methylpropanoate;hydroiodide (PubChem CID 111341614) has the molecular formula C19H29IN4O2 and a molecular weight of 472.37 g/mol. Its IUPAC name is methyl 3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
PubChem CID111341614
Molecular FormulaC19H29IN4O2
Molecular Weight472.37 g/mol
Exact Mass472.13
IUPAC Namemethyl 3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\CC(C)C(=O)OC)NCCCn1ccc2ccccc21.I
InChIInChI=1S/C19H28N4O2.HI/c1-4-20-19(22-14-15(2)18(24)25-3)21-11-7-12-23-13-10-16-8-5-6-9-17(16)23;/h5-6,8-10,13,15H,4,7,11-12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyAXBYKJQUKLYWSA-UHFFFAOYSA-N
XLogP3.01
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2-methylpropanoate;hydroiodide 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

1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111341446
1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111341346
1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111341347
2-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111341954
3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 111341271
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-indol-1-ylpropyl)guanidine
CID 111766117
1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111341258
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine
CID 111341525
N-cyclopropyl-2-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]acetamide
CID 111342083
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111341630
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111341378
N-[4-[2-[[N-ethyl-N'-(3-indol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111341582

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2-methylpropanoate;hydroiodide (CID 111341614) is methyl 3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2-methylpropanoate;hydroiodide is CCN/C(=N\CC(C)C(=O)OC)NCCCn1ccc2ccccc21.I.
What is the InChIKey of methyl 3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2-methylpropanoate;hydroiodide?
The InChIKey is AXBYKJQUKLYWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2.HI/c1-4-20-19(22-14-15(2)18(24)25-3)21-11-7-12-23-13-10-16-8-5-6-9-17(16)23;/h5-6,8-10,13,15H,4,7,11-12,14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of methyl 3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2-methylpropanoate;hydroiodide?
methyl 3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2-methylpropanoate;hydroiodide has a molecular weight of 472.37 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 111341614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).