[2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate

C15H15NO3 — CID 5137843

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C15H15NO3/c1-10(2)7-15(18)19-9-14(17)12-8-16-13-6-4-3-5-11(12)13/h3-8,16H,9H2,1-2H3
InChIKeyCTHPNUVYINPCBK-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.86
Rot. Bonds4

About [2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate

[2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate (PubChem CID 5137843) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate
PubChem CID5137843
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C15H15NO3/c1-10(2)7-15(18)19-9-14(17)12-8-16-13-6-4-3-5-11(12)13/h3-8,16H,9H2,1-2H3
InChIKeyCTHPNUVYINPCBK-UHFFFAOYSA-N
XLogP2.86
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.86
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] butanoate
CID 4687931
[2-(1H-indol-3-yl)-2-oxoethyl] 2-methoxyacetate
CID 7775914
[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-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate
CID 2689629
[2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate
CID 2689663
[2-(1H-indol-3-yl)-2-oxoethyl] 3,5-difluorobenzoate
CID 4030553
[2-(1H-indol-3-yl)-2-oxoethyl] 2-phenylsulfanylacetate
CID 3362624
[2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 3255141
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-formylphenoxy)acetate
CID 4004655
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 6038754
1-(1H-indol-3-yl)-3-methoxypropan-1-one
CID 163900089

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate (CID 5137843) is [2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate?
The InChIKey is CTHPNUVYINPCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-10(2)7-15(18)19-9-14(17)12-8-16-13-6-4-3-5-11(12)13/h3-8,16H,9H2,1-2H3.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate has a molecular weight of 257.29 g/mol, XLogP of 2.86, 4 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] 3-methylbut-2-enoate is sourced from PubChem (CID 5137843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).