ethyl 2-[(1-amino-2-indol-1-ylethylidene)amino]heptanoate

C19H27N3O2 — CID 163842473

IUPACethyl 2-[(1-amino-2-indol-1-ylethylidene)amino]heptanoate
SMILESCCCCCC(/N=C(\N)Cn1ccc2ccccc21)C(=O)OCC
InChIInChI=1S/C19H27N3O2/c1-3-5-6-10-16(19(23)24-4-2)21-18(20)14-22-13-12-15-9-7-8-11-17(15)22/h7-9,11-13,16H,3-6,10,14H2,1-2H3,(H2,20,21)
InChIKeyONEOUZLPQXEKIY-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.51
Rot. Bonds9

About ethyl 2-[(1-amino-2-indol-1-ylethylidene)amino]heptanoate

ethyl 2-[(1-amino-2-indol-1-ylethylidene)amino]heptanoate (PubChem CID 163842473) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is ethyl 2-[(1-amino-2-indol-1-ylethylidene)amino]heptanoate.

Molecular Properties

Compound Nameethyl 2-[(1-amino-2-indol-1-ylethylidene)amino]heptanoate
PubChem CID163842473
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Nameethyl 2-[(1-amino-2-indol-1-ylethylidene)amino]heptanoate
SMILESCCCCCC(/N=C(\N)Cn1ccc2ccccc21)C(=O)OCC
InChIInChI=1S/C19H27N3O2/c1-3-5-6-10-16(19(23)24-4-2)21-18(20)14-22-13-12-15-9-7-8-11-17(15)22/h7-9,11-13,16H,3-6,10,14H2,1-2H3,(H2,20,21)
InChIKeyONEOUZLPQXEKIY-UHFFFAOYSA-N
XLogP3.51
TPSA69.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
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'}

Analyze ethyl 2-[(1-amino-2-indol-1-ylethylidene)amino]heptanoate 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 ethyl 2-[(1-amino-2-indol-1-ylethylidene)amino]heptanoate?
The IUPAC name of ethyl 2-[(1-amino-2-indol-1-ylethylidene)amino]heptanoate (CID 163842473) is ethyl 2-[(1-amino-2-indol-1-ylethylidene)amino]heptanoate.
What is the SMILES notation for ethyl 2-[(1-amino-2-indol-1-ylethylidene)amino]heptanoate?
The canonical SMILES for ethyl 2-[(1-amino-2-indol-1-ylethylidene)amino]heptanoate is CCCCCC(/N=C(\N)Cn1ccc2ccccc21)C(=O)OCC.
What is the InChIKey of ethyl 2-[(1-amino-2-indol-1-ylethylidene)amino]heptanoate?
The InChIKey is ONEOUZLPQXEKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-3-5-6-10-16(19(23)24-4-2)21-18(20)14-22-13-12-15-9-7-8-11-17(15)22/h7-9,11-13,16H,3-6,10,14H2,1-2H3,(H2,20,21).
What are the key properties of ethyl 2-[(1-amino-2-indol-1-ylethylidene)amino]heptanoate?
ethyl 2-[(1-amino-2-indol-1-ylethylidene)amino]heptanoate has a molecular weight of 329.44 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-amino-2-indol-1-ylethylidene)amino]heptanoate is sourced from PubChem (CID 163842473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).