ethyl (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoate

C14H15NO3 — CID 2139727

IUPACethyl (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N1CCc2ccccc21
InChIInChI=1S/C14H15NO3/c1-2-18-14(17)8-7-13(16)15-10-9-11-5-3-4-6-12(11)15/h3-8H,2,9-10H2,1H3/b8-7+
InChIKeyHNISILCETSYPDC-BQYQJAHWSA-N
MW245.28 g/mol
LogP1.70
Rot. Bonds3

About ethyl (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoate

ethyl (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoate (PubChem CID 2139727) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoate
PubChem CID2139727
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N1CCc2ccccc21
InChIInChI=1S/C14H15NO3/c1-2-18-14(17)8-7-13(16)15-10-9-11-5-3-4-6-12(11)15/h3-8H,2,9-10H2,1H3/b8-7+
InChIKeyHNISILCETSYPDC-BQYQJAHWSA-N
XLogP1.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoate (CID 2139727) is ethyl (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)N1CCc2ccccc21.
What is the InChIKey of ethyl (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoate?
The InChIKey is HNISILCETSYPDC-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-18-14(17)8-7-13(16)15-10-9-11-5-3-4-6-12(11)15/h3-8H,2,9-10H2,1H3/b8-7+.
What are the key properties of ethyl (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoate?
ethyl (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoate has a molecular weight of 245.28 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoate is sourced from PubChem (CID 2139727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).