2-ethoxy-1-(2H-indol-3-yl)prop-2-en-1-one

C13H13NO2 — CID 97050352

IUPAC2-ethoxy-1-(2H-indol-3-yl)prop-2-en-1-one
SMILESC=C(OCC)C(=O)C1=c2ccccc2=NC1
InChIInChI=1S/C13H13NO2/c1-3-16-9(2)13(15)11-8-14-12-7-5-4-6-10(11)12/h4-7H,2-3,8H2,1H3
InChIKeyLJGHKYYNZIOCEO-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.59
Rot. Bonds4

About 2-ethoxy-1-(2H-indol-3-yl)prop-2-en-1-one

2-ethoxy-1-(2H-indol-3-yl)prop-2-en-1-one (PubChem CID 97050352) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-ethoxy-1-(2H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-ethoxy-1-(2H-indol-3-yl)prop-2-en-1-one
PubChem CID97050352
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name2-ethoxy-1-(2H-indol-3-yl)prop-2-en-1-one
SMILESC=C(OCC)C(=O)C1=c2ccccc2=NC1
InChIInChI=1S/C13H13NO2/c1-3-16-9(2)13(15)11-8-14-12-7-5-4-6-10(11)12/h4-7H,2-3,8H2,1H3
InChIKeyLJGHKYYNZIOCEO-UHFFFAOYSA-N
XLogP0.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methylideneindole-3-carboxylate
CID 123224411
benzoyl benzoate;2-ethoxyprop-2-enoic acid
CID 175592406
chlorobenzene;diethyl 2-methylidenepropanedioate
CID 174760739
benzylsilicon(3+);tris(2-ethoxyprop-2-enoate)
CID 70416724
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
ethyl 2-(2-methylprop-2-enoyl)benzoate
CID 146010272
ethyl 4-chloro-2H-pyrrolo[2,3-c]pyridine-3-carboxylate
CID 97294790
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-(3H-isoindol-1-yl)acetate
CID 159310117
ethyl (Z)-3-phenyl-2-trimethylstannylprop-2-enoate
CID 15881087
ethyl 1-phenylethenyl carbonate
CID 10081285
anthracene;ethyl 2-methylprop-2-enoate
CID 126715245

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-(2H-indol-3-yl)prop-2-en-1-one?
The IUPAC name of 2-ethoxy-1-(2H-indol-3-yl)prop-2-en-1-one (CID 97050352) is 2-ethoxy-1-(2H-indol-3-yl)prop-2-en-1-one.
What is the SMILES notation for 2-ethoxy-1-(2H-indol-3-yl)prop-2-en-1-one?
The canonical SMILES for 2-ethoxy-1-(2H-indol-3-yl)prop-2-en-1-one is C=C(OCC)C(=O)C1=c2ccccc2=NC1.
What is the InChIKey of 2-ethoxy-1-(2H-indol-3-yl)prop-2-en-1-one?
The InChIKey is LJGHKYYNZIOCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-3-16-9(2)13(15)11-8-14-12-7-5-4-6-10(11)12/h4-7H,2-3,8H2,1H3.
What are the key properties of 2-ethoxy-1-(2H-indol-3-yl)prop-2-en-1-one?
2-ethoxy-1-(2H-indol-3-yl)prop-2-en-1-one has a molecular weight of 215.25 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-(2H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 97050352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).