ethyl 3-oxo-2-prop-1-en-2-yl-1H-indole-2-carboxylate

C14H15NO3 — CID 139544285

IUPACethyl 3-oxo-2-prop-1-en-2-yl-1H-indole-2-carboxylate
SMILESC=C(C)C1(C(=O)OCC)Nc2ccccc2C1=O
InChIInChI=1S/C14H15NO3/c1-4-18-13(17)14(9(2)3)12(16)10-7-5-6-8-11(10)15-14/h5-8,15H,2,4H2,1,3H3
InChIKeyCWKJXWBBSGFWGE-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.17
Rot. Bonds3

About ethyl 3-oxo-2-prop-1-en-2-yl-1H-indole-2-carboxylate

ethyl 3-oxo-2-prop-1-en-2-yl-1H-indole-2-carboxylate (PubChem CID 139544285) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 3-oxo-2-prop-1-en-2-yl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-2-prop-1-en-2-yl-1H-indole-2-carboxylate
PubChem CID139544285
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl 3-oxo-2-prop-1-en-2-yl-1H-indole-2-carboxylate
SMILESC=C(C)C1(C(=O)OCC)Nc2ccccc2C1=O
InChIInChI=1S/C14H15NO3/c1-4-18-13(17)14(9(2)3)12(16)10-7-5-6-8-11(10)15-14/h5-8,15H,2,4H2,1,3H3
InChIKeyCWKJXWBBSGFWGE-UHFFFAOYSA-N
XLogP2.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-prop-1-en-2-yl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-oxo-2-prop-1-en-2-yl-1H-indole-2-carboxylate (CID 139544285) is ethyl 3-oxo-2-prop-1-en-2-yl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-oxo-2-prop-1-en-2-yl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-oxo-2-prop-1-en-2-yl-1H-indole-2-carboxylate is C=C(C)C1(C(=O)OCC)Nc2ccccc2C1=O.
What is the InChIKey of ethyl 3-oxo-2-prop-1-en-2-yl-1H-indole-2-carboxylate?
The InChIKey is CWKJXWBBSGFWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-4-18-13(17)14(9(2)3)12(16)10-7-5-6-8-11(10)15-14/h5-8,15H,2,4H2,1,3H3.
What are the key properties of ethyl 3-oxo-2-prop-1-en-2-yl-1H-indole-2-carboxylate?
ethyl 3-oxo-2-prop-1-en-2-yl-1H-indole-2-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-prop-1-en-2-yl-1H-indole-2-carboxylate is sourced from PubChem (CID 139544285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).