ethyl (E)-3-(1H-indol-3-yl)-2-methylprop-2-enoate

C14H15NO2 — CID 10376521

IUPACethyl (E)-3-(1H-indol-3-yl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1c[nH]c2ccccc12
InChIInChI=1S/C14H15NO2/c1-3-17-14(16)10(2)8-11-9-15-13-7-5-4-6-12(11)13/h4-9,15H,3H2,1-2H3/b10-8+
InChIKeyTWLMCIKJOZPXIS-CSKARUKUSA-N
MW229.28 g/mol
LogP3.13
Rot. Bonds3

About ethyl (E)-3-(1H-indol-3-yl)-2-methylprop-2-enoate

ethyl (E)-3-(1H-indol-3-yl)-2-methylprop-2-enoate (PubChem CID 10376521) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethyl (E)-3-(1H-indol-3-yl)-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1H-indol-3-yl)-2-methylprop-2-enoate
PubChem CID10376521
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Nameethyl (E)-3-(1H-indol-3-yl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1c[nH]c2ccccc12
InChIInChI=1S/C14H15NO2/c1-3-17-14(16)10(2)8-11-9-15-13-7-5-4-6-12(11)13/h4-9,15H,3H2,1-2H3/b10-8+
InChIKeyTWLMCIKJOZPXIS-CSKARUKUSA-N
XLogP3.13
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1H-indol-3-yl)-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(1H-indol-3-yl)-2-methylprop-2-enoate (CID 10376521) is ethyl (E)-3-(1H-indol-3-yl)-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1H-indol-3-yl)-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1H-indol-3-yl)-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1c[nH]c2ccccc12.
What is the InChIKey of ethyl (E)-3-(1H-indol-3-yl)-2-methylprop-2-enoate?
The InChIKey is TWLMCIKJOZPXIS-CSKARUKUSA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-17-14(16)10(2)8-11-9-15-13-7-5-4-6-12(11)13/h4-9,15H,3H2,1-2H3/b10-8+.
What are the key properties of ethyl (E)-3-(1H-indol-3-yl)-2-methylprop-2-enoate?
ethyl (E)-3-(1H-indol-3-yl)-2-methylprop-2-enoate has a molecular weight of 229.28 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1H-indol-3-yl)-2-methylprop-2-enoate is sourced from PubChem (CID 10376521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).