diethyl 2-[(4-amino-1H-indol-3-yl)methyl]-2-formamidopropanedioate

C17H21N3O5 — CID 14268612

IUPACdiethyl 2-[(4-amino-1H-indol-3-yl)methyl]-2-formamidopropanedioate
SMILESCCOC(=O)C(Cc1c[nH]c2cccc(N)c12)(NC=O)C(=O)OCC
InChIInChI=1S/C17H21N3O5/c1-3-24-15(22)17(20-10-21,16(23)25-4-2)8-11-9-19-13-7-5-6-12(18)14(11)13/h5-7,9-10,19H,3-4,8,18H2,1-2H3,(H,20,21)
InChIKeyYTRIBELGGAXOIH-UHFFFAOYSA-N
MW347.37 g/mol
LogP0.90
Rot. Bonds8

About diethyl 2-[(4-amino-1H-indol-3-yl)methyl]-2-formamidopropanedioate

diethyl 2-[(4-amino-1H-indol-3-yl)methyl]-2-formamidopropanedioate (PubChem CID 14268612) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is diethyl 2-[(4-amino-1H-indol-3-yl)methyl]-2-formamidopropanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-amino-1H-indol-3-yl)methyl]-2-formamidopropanedioate
PubChem CID14268612
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Namediethyl 2-[(4-amino-1H-indol-3-yl)methyl]-2-formamidopropanedioate
SMILESCCOC(=O)C(Cc1c[nH]c2cccc(N)c12)(NC=O)C(=O)OCC
InChIInChI=1S/C17H21N3O5/c1-3-24-15(22)17(20-10-21,16(23)25-4-2)8-11-9-19-13-7-5-6-12(18)14(11)13/h5-7,9-10,19H,3-4,8,18H2,1-2H3,(H,20,21)
InChIKeyYTRIBELGGAXOIH-UHFFFAOYSA-N
XLogP0.90
TPSA123.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-formamido-2-[(4-methyl-1H-indol-3-yl)methyl]propanedioate
CID 11002496
diethyl 2-[(4-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate
CID 14268620
diethyl 2-[(5-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate
CID 14268621
diethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate
CID 10430042
diethyl 2-formamido-2-(quinolin-8-ylmethyl)propanedioate
CID 54322974
ethyl 3-(4-amino-1H-indol-3-yl)-2-nitropropanoate
CID 10967802
2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid
CID 131861754
diethyl 2-formamido-2-phenacylpropanedioate
CID 23201600
diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603
2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane
CID 145142447
diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate
CID 5154678

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-amino-1H-indol-3-yl)methyl]-2-formamidopropanedioate?
The IUPAC name of diethyl 2-[(4-amino-1H-indol-3-yl)methyl]-2-formamidopropanedioate (CID 14268612) is diethyl 2-[(4-amino-1H-indol-3-yl)methyl]-2-formamidopropanedioate.
What is the SMILES notation for diethyl 2-[(4-amino-1H-indol-3-yl)methyl]-2-formamidopropanedioate?
The canonical SMILES for diethyl 2-[(4-amino-1H-indol-3-yl)methyl]-2-formamidopropanedioate is CCOC(=O)C(Cc1c[nH]c2cccc(N)c12)(NC=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-amino-1H-indol-3-yl)methyl]-2-formamidopropanedioate?
The InChIKey is YTRIBELGGAXOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-3-24-15(22)17(20-10-21,16(23)25-4-2)8-11-9-19-13-7-5-6-12(18)14(11)13/h5-7,9-10,19H,3-4,8,18H2,1-2H3,(H,20,21).
What are the key properties of diethyl 2-[(4-amino-1H-indol-3-yl)methyl]-2-formamidopropanedioate?
diethyl 2-[(4-amino-1H-indol-3-yl)methyl]-2-formamidopropanedioate has a molecular weight of 347.37 g/mol, XLogP of 0.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-amino-1H-indol-3-yl)methyl]-2-formamidopropanedioate is sourced from PubChem (CID 14268612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).