diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate

C19H24N2O5 — CID 5154678

IUPACdiethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate
SMILESCCOC(=O)C(CCc1c[nH]c2ccccc12)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C19H24N2O5/c1-4-25-17(23)19(21-13(3)22,18(24)26-5-2)11-10-14-12-20-16-9-7-6-8-15(14)16/h6-9,12,20H,4-5,10-11H2,1-3H3,(H,21,22)
InChIKeyKEGCVTYGEUKJBH-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.10
Rot. Bonds8

About diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate

diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate (PubChem CID 5154678) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate
PubChem CID5154678
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Namediethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate
SMILESCCOC(=O)C(CCc1c[nH]c2ccccc12)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C19H24N2O5/c1-4-25-17(23)19(21-13(3)22,18(24)26-5-2)11-10-14-12-20-16-9-7-6-8-15(14)16/h6-9,12,20H,4-5,10-11H2,1-3H3,(H,21,22)
InChIKeyKEGCVTYGEUKJBH-UHFFFAOYSA-N
XLogP2.10
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603
diethyl 2-acetamido-2-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]propanedioate
CID 135697507
ethyl 2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetate
CID 28710187
N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 113086281
2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid
CID 154287399
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid
CID 10313865
diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate
CID 71356886
acetic acid;2-(1H-indol-3-yl)ethanamine
CID 57357905
ethyl acetate;3-methyl-1H-indole
CID 68993310
dimethyl 2-[3-(1H-indol-3-yl)propyl]-2-iodopropanedioate
CID 146165215

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate (CID 5154678) is diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate is CCOC(=O)C(CCc1c[nH]c2ccccc12)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate?
The InChIKey is KEGCVTYGEUKJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-4-25-17(23)19(21-13(3)22,18(24)26-5-2)11-10-14-12-20-16-9-7-6-8-15(14)16/h6-9,12,20H,4-5,10-11H2,1-3H3,(H,21,22).
What are the key properties of diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate?
diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate has a molecular weight of 360.41 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate is sourced from PubChem (CID 5154678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).