[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate

C25H27NO5 — CID 6038754

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1OCC
InChIInChI=1S/C25H27NO5/c1-3-5-14-30-23-12-10-18(15-24(23)29-4-2)11-13-25(28)31-17-22(27)20-16-26-21-9-7-6-8-19(20)21/h6-13,15-16,26H,3-5,14,17H2,1-2H3/b13-11+
InChIKeyADLHLYHWYHYDQW-ACCUITESSA-N
MW421.49 g/mol
LogP5.18
Rot. Bonds11

About [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate

[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate (PubChem CID 6038754) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
PubChem CID6038754
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1OCC
InChIInChI=1S/C25H27NO5/c1-3-5-14-30-23-12-10-18(15-24(23)29-4-2)11-13-25(28)31-17-22(27)20-16-26-21-9-7-6-8-19(20)21/h6-13,15-16,26H,3-5,14,17H2,1-2H3/b13-11+
InChIKeyADLHLYHWYHYDQW-ACCUITESSA-N
XLogP5.18
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 4035704
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6277924
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 6179575
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 30782197
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904289
[2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate
CID 5137843
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904324
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
[2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 3577792
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253487
(3,5-dimethylphenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 2071669

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate (CID 6038754) is [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate is CCCCOc1ccc(/C=C/C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1OCC.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The InChIKey is ADLHLYHWYHYDQW-ACCUITESSA-N. The full InChI is InChI=1S/C25H27NO5/c1-3-5-14-30-23-12-10-18(15-24(23)29-4-2)11-13-25(28)31-17-22(27)20-16-26-21-9-7-6-8-19(20)21/h6-13,15-16,26H,3-5,14,17H2,1-2H3/b13-11+.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate has a molecular weight of 421.49 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6038754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).