[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

C22H20N2O5 — CID 9338370

IUPAC[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H20N2O5/c25-21(23-10-9-16-12-24-18-4-2-1-3-17(16)18)13-27-22(26)8-6-15-5-7-19-20(11-15)29-14-28-19/h1-8,11-12,24H,9-10,13-14H2,(H,23,25)/b8-6+
InChIKeyKBMGXTIIWKVYSE-SOFGYWHQSA-N
MW392.41 g/mol
LogP2.81
Rot. Bonds7

About [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 9338370) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID9338370
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H20N2O5/c25-21(23-10-9-16-12-24-18-4-2-1-3-17(16)18)13-27-22(26)8-6-15-5-7-19-20(11-15)29-14-28-19/h1-8,11-12,24H,9-10,13-14H2,(H,23,25)/b8-6+
InChIKeyKBMGXTIIWKVYSE-SOFGYWHQSA-N
XLogP2.81
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 9230982
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623757
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 18117801
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7433298
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3971921
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 3347038
[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705026
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556695
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622095
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide
CID 109022588
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2342841
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 51833583

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 9338370) is [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)NCCc1c[nH]c2ccccc12.
What is the InChIKey of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is KBMGXTIIWKVYSE-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H20N2O5/c25-21(23-10-9-16-12-24-18-4-2-1-3-17(16)18)13-27-22(26)8-6-15-5-7-19-20(11-15)29-14-28-19/h1-8,11-12,24H,9-10,13-14H2,(H,23,25)/b8-6+.
What are the key properties of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 392.41 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 9338370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).