ethyl 3-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]indole-1-carboxylate

C17H19NO5 — CID 54688340

IUPACethyl 3-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]indole-1-carboxylate
SMILESCCOC(=O)/C(=C(\C)O)c1cn(C(=O)OCC)c2ccccc12
InChIInChI=1S/C17H19NO5/c1-4-22-16(20)15(11(3)19)13-10-18(17(21)23-5-2)14-9-7-6-8-12(13)14/h6-10,19H,4-5H2,1-3H3/b15-11+
InChIKeyWDIHQLODEAATDS-RVDMUPIBSA-N
MW317.34 g/mol
LogP3.50
Rot. Bonds4

About ethyl 3-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]indole-1-carboxylate

ethyl 3-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]indole-1-carboxylate (PubChem CID 54688340) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is ethyl 3-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]indole-1-carboxylate
PubChem CID54688340
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Nameethyl 3-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]indole-1-carboxylate
SMILESCCOC(=O)/C(=C(\C)O)c1cn(C(=O)OCC)c2ccccc12
InChIInChI=1S/C17H19NO5/c1-4-22-16(20)15(11(3)19)13-10-18(17(21)23-5-2)14-9-7-6-8-12(13)14/h6-10,19H,4-5H2,1-3H3/b15-11+
InChIKeyWDIHQLODEAATDS-RVDMUPIBSA-N
XLogP3.50
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]indole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]indole-1-carboxylate?
The IUPAC name of ethyl 3-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]indole-1-carboxylate (CID 54688340) is ethyl 3-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]indole-1-carboxylate.
What is the SMILES notation for ethyl 3-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]indole-1-carboxylate?
The canonical SMILES for ethyl 3-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]indole-1-carboxylate is CCOC(=O)/C(=C(\C)O)c1cn(C(=O)OCC)c2ccccc12.
What is the InChIKey of ethyl 3-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]indole-1-carboxylate?
The InChIKey is WDIHQLODEAATDS-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H19NO5/c1-4-22-16(20)15(11(3)19)13-10-18(17(21)23-5-2)14-9-7-6-8-12(13)14/h6-10,19H,4-5H2,1-3H3/b15-11+.
What are the key properties of ethyl 3-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]indole-1-carboxylate?
ethyl 3-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]indole-1-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]indole-1-carboxylate is sourced from PubChem (CID 54688340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).