diethyl 2-acetamido-2-(5-indol-1-yl-5-oxopentyl)propanedioate

C22H28N2O6 — CID 11112492

IUPACdiethyl 2-acetamido-2-(5-indol-1-yl-5-oxopentyl)propanedioate
SMILESCCOC(=O)C(CCCCC(=O)n1ccc2ccccc21)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C22H28N2O6/c1-4-29-20(27)22(23-16(3)25,21(28)30-5-2)14-9-8-12-19(26)24-15-13-17-10-6-7-11-18(17)24/h6-7,10-11,13,15H,4-5,8-9,12,14H2,1-3H3,(H,23,25)
InChIKeyNQKOFRIUTRDZCW-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.84
Rot. Bonds10

About diethyl 2-acetamido-2-(5-indol-1-yl-5-oxopentyl)propanedioate

diethyl 2-acetamido-2-(5-indol-1-yl-5-oxopentyl)propanedioate (PubChem CID 11112492) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is diethyl 2-acetamido-2-(5-indol-1-yl-5-oxopentyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-(5-indol-1-yl-5-oxopentyl)propanedioate
PubChem CID11112492
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Namediethyl 2-acetamido-2-(5-indol-1-yl-5-oxopentyl)propanedioate
SMILESCCOC(=O)C(CCCCC(=O)n1ccc2ccccc21)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C22H28N2O6/c1-4-29-20(27)22(23-16(3)25,21(28)30-5-2)14-9-8-12-19(26)24-15-13-17-10-6-7-11-18(17)24/h6-7,10-11,13,15H,4-5,8-9,12,14H2,1-3H3,(H,23,25)
InChIKeyNQKOFRIUTRDZCW-UHFFFAOYSA-N
XLogP2.84
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-acetamido-2-(5-indol-1-yl-5-oxopentyl)propanedioate 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 diethyl 2-acetamido-2-(5-indol-1-yl-5-oxopentyl)propanedioate?
The IUPAC name of diethyl 2-acetamido-2-(5-indol-1-yl-5-oxopentyl)propanedioate (CID 11112492) is diethyl 2-acetamido-2-(5-indol-1-yl-5-oxopentyl)propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-(5-indol-1-yl-5-oxopentyl)propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-(5-indol-1-yl-5-oxopentyl)propanedioate is CCOC(=O)C(CCCCC(=O)n1ccc2ccccc21)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-(5-indol-1-yl-5-oxopentyl)propanedioate?
The InChIKey is NQKOFRIUTRDZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-4-29-20(27)22(23-16(3)25,21(28)30-5-2)14-9-8-12-19(26)24-15-13-17-10-6-7-11-18(17)24/h6-7,10-11,13,15H,4-5,8-9,12,14H2,1-3H3,(H,23,25).
What are the key properties of diethyl 2-acetamido-2-(5-indol-1-yl-5-oxopentyl)propanedioate?
diethyl 2-acetamido-2-(5-indol-1-yl-5-oxopentyl)propanedioate has a molecular weight of 416.47 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-(5-indol-1-yl-5-oxopentyl)propanedioate is sourced from PubChem (CID 11112492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).