ethyl 2-(5-hydroxyindol-1-yl)prop-2-enoate

C13H13NO3 — CID 89190530

IUPACethyl 2-(5-hydroxyindol-1-yl)prop-2-enoate
SMILESC=C(C(=O)OCC)n1ccc2cc(O)ccc21
InChIInChI=1S/C13H13NO3/c1-3-17-13(16)9(2)14-7-6-10-8-11(15)4-5-12(10)14/h4-8,15H,2-3H2,1H3
InChIKeyBTYURJXKQCFTSY-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.38
Rot. Bonds3

About ethyl 2-(5-hydroxyindol-1-yl)prop-2-enoate

ethyl 2-(5-hydroxyindol-1-yl)prop-2-enoate (PubChem CID 89190530) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 2-(5-hydroxyindol-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(5-hydroxyindol-1-yl)prop-2-enoate
PubChem CID89190530
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nameethyl 2-(5-hydroxyindol-1-yl)prop-2-enoate
SMILESC=C(C(=O)OCC)n1ccc2cc(O)ccc21
InChIInChI=1S/C13H13NO3/c1-3-17-13(16)9(2)14-7-6-10-8-11(15)4-5-12(10)14/h4-8,15H,2-3H2,1H3
InChIKeyBTYURJXKQCFTSY-UHFFFAOYSA-N
XLogP2.38
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(5-hydroxyindol-1-yl)prop-2-enoate?
The IUPAC name of ethyl 2-(5-hydroxyindol-1-yl)prop-2-enoate (CID 89190530) is ethyl 2-(5-hydroxyindol-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(5-hydroxyindol-1-yl)prop-2-enoate?
The canonical SMILES for ethyl 2-(5-hydroxyindol-1-yl)prop-2-enoate is C=C(C(=O)OCC)n1ccc2cc(O)ccc21.
What is the InChIKey of ethyl 2-(5-hydroxyindol-1-yl)prop-2-enoate?
The InChIKey is BTYURJXKQCFTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-17-13(16)9(2)14-7-6-10-8-11(15)4-5-12(10)14/h4-8,15H,2-3H2,1H3.
What are the key properties of ethyl 2-(5-hydroxyindol-1-yl)prop-2-enoate?
ethyl 2-(5-hydroxyindol-1-yl)prop-2-enoate has a molecular weight of 231.25 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-hydroxyindol-1-yl)prop-2-enoate is sourced from PubChem (CID 89190530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).