ethyl (E)-5-[2-(1H-indol-3-yl)ethylamino]-3-oxopent-4-enoate

C17H20N2O3 — CID 11243527

IUPACethyl (E)-5-[2-(1H-indol-3-yl)ethylamino]-3-oxopent-4-enoate
SMILESCCOC(=O)CC(=O)/C=C/NCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H20N2O3/c1-2-22-17(21)11-14(20)8-10-18-9-7-13-12-19-16-6-4-3-5-15(13)16/h3-6,8,10,12,18-19H,2,7,9,11H2,1H3/b10-8+
InChIKeyUDRUXCUTMIDESO-CSKARUKUSA-N
MW300.36 g/mol
LogP2.34
Rot. Bonds8

About ethyl (E)-5-[2-(1H-indol-3-yl)ethylamino]-3-oxopent-4-enoate

ethyl (E)-5-[2-(1H-indol-3-yl)ethylamino]-3-oxopent-4-enoate (PubChem CID 11243527) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl (E)-5-[2-(1H-indol-3-yl)ethylamino]-3-oxopent-4-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[2-(1H-indol-3-yl)ethylamino]-3-oxopent-4-enoate
PubChem CID11243527
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nameethyl (E)-5-[2-(1H-indol-3-yl)ethylamino]-3-oxopent-4-enoate
SMILESCCOC(=O)CC(=O)/C=C/NCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H20N2O3/c1-2-22-17(21)11-14(20)8-10-18-9-7-13-12-19-16-6-4-3-5-15(13)16/h3-6,8,10,12,18-19H,2,7,9,11H2,1H3/b10-8+
InChIKeyUDRUXCUTMIDESO-CSKARUKUSA-N
XLogP2.34
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-(1H-indol-3-yl)ethyl]prop-1-en-1-amine
CID 118478788
ethyl 2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetate
CID 28710187
ethyl 3-(1H-indol-3-ylmethylamino)-3-oxopropanoate
CID 115138557
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
ethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 110996155
ethyl 10-(1H-indol-3-yl)-7-oxodecanoate
CID 58248748
(E)-but-2-enedioic acid;bis(N-ethyl-2-(1H-indol-3-yl)ethanamine)
CID 172871952
(Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine
CID 5380391
ethyl 4-[2-(1H-indol-3-yl)ethylcarbamoylamino]benzoate
CID 3294700
ethyl 4-[[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]amino]benzoate
CID 109027473
[2-(1H-indol-3-yl)ethylamino] acetate
CID 19864349
carbamic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 158434815

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[2-(1H-indol-3-yl)ethylamino]-3-oxopent-4-enoate?
The IUPAC name of ethyl (E)-5-[2-(1H-indol-3-yl)ethylamino]-3-oxopent-4-enoate (CID 11243527) is ethyl (E)-5-[2-(1H-indol-3-yl)ethylamino]-3-oxopent-4-enoate.
What is the SMILES notation for ethyl (E)-5-[2-(1H-indol-3-yl)ethylamino]-3-oxopent-4-enoate?
The canonical SMILES for ethyl (E)-5-[2-(1H-indol-3-yl)ethylamino]-3-oxopent-4-enoate is CCOC(=O)CC(=O)/C=C/NCCc1c[nH]c2ccccc12.
What is the InChIKey of ethyl (E)-5-[2-(1H-indol-3-yl)ethylamino]-3-oxopent-4-enoate?
The InChIKey is UDRUXCUTMIDESO-CSKARUKUSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-2-22-17(21)11-14(20)8-10-18-9-7-13-12-19-16-6-4-3-5-15(13)16/h3-6,8,10,12,18-19H,2,7,9,11H2,1H3/b10-8+.
What are the key properties of ethyl (E)-5-[2-(1H-indol-3-yl)ethylamino]-3-oxopent-4-enoate?
ethyl (E)-5-[2-(1H-indol-3-yl)ethylamino]-3-oxopent-4-enoate has a molecular weight of 300.36 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[2-(1H-indol-3-yl)ethylamino]-3-oxopent-4-enoate is sourced from PubChem (CID 11243527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).