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

C19H14ClNO3 — CID 6179575

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1)OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H14ClNO3/c20-14-8-5-13(6-9-14)7-10-19(23)24-12-18(22)16-11-21-17-4-2-1-3-15(16)17/h1-11,21H,12H2/b10-7+
InChIKeyBXQDCWXEYPQWPE-JXMROGBWSA-N
MW339.78 g/mol
LogP4.26
Rot. Bonds5

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

[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 6179575) has the molecular formula C19H14ClNO3 and a molecular weight of 339.78 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID6179575
Molecular FormulaC19H14ClNO3
Molecular Weight339.78 g/mol
Exact Mass339.07
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1)OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H14ClNO3/c20-14-8-5-13(6-9-14)7-10-19(23)24-12-18(22)16-11-21-17-4-2-1-3-15(16)17/h1-11,21H,12H2/b10-7+
InChIKeyBXQDCWXEYPQWPE-JXMROGBWSA-N
XLogP4.26
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6277924
[2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate
CID 5137843
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 6038754
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7762712
[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2453233
[2-(1H-indol-3-yl)-2-oxoethyl] (Z)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 97423626
[2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 3577792
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-formylphenoxy)acetate
CID 4004655
[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2689726
[2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 4857146
[2-(1H-indol-3-yl)-2-oxoethyl] 2-methoxyacetate
CID 7775914
[2-(1H-indol-3-yl)-2-oxoethyl] butanoate
CID 4687931

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 6179575) is [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is O=C(/C=C/c1ccc(Cl)cc1)OCC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is BXQDCWXEYPQWPE-JXMROGBWSA-N. The full InChI is InChI=1S/C19H14ClNO3/c20-14-8-5-13(6-9-14)7-10-19(23)24-12-18(22)16-11-21-17-4-2-1-3-15(16)17/h1-11,21H,12H2/b10-7+.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 339.78 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 6179575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).