ethyl (3E)-2-oxo-3-(2-oxo-5-phenylfuran-3-ylidene)indole-1-carboxylate

C21H15NO5 — CID 101103084

IUPACethyl (3E)-2-oxo-3-(2-oxo-5-phenylfuran-3-ylidene)indole-1-carboxylate
SMILESCCOC(=O)N1C(=O)/C(=C2\C=C(c3ccccc3)OC2=O)c2ccccc21
InChIInChI=1S/C21H15NO5/c1-2-26-21(25)22-16-11-7-6-10-14(16)18(19(22)23)15-12-17(27-20(15)24)13-8-4-3-5-9-13/h3-12H,2H2,1H3/b18-15+
InChIKeyHGUACOWEMUDZNY-OBGWFSINSA-N
MW361.35 g/mol
LogP3.54
Rot. Bonds2

About ethyl (3E)-2-oxo-3-(2-oxo-5-phenylfuran-3-ylidene)indole-1-carboxylate

ethyl (3E)-2-oxo-3-(2-oxo-5-phenylfuran-3-ylidene)indole-1-carboxylate (PubChem CID 101103084) has the molecular formula C21H15NO5 and a molecular weight of 361.35 g/mol. Its IUPAC name is ethyl (3E)-2-oxo-3-(2-oxo-5-phenylfuran-3-ylidene)indole-1-carboxylate.

Molecular Properties

Compound Nameethyl (3E)-2-oxo-3-(2-oxo-5-phenylfuran-3-ylidene)indole-1-carboxylate
PubChem CID101103084
Molecular FormulaC21H15NO5
Molecular Weight361.35 g/mol
Exact Mass361.10
IUPAC Nameethyl (3E)-2-oxo-3-(2-oxo-5-phenylfuran-3-ylidene)indole-1-carboxylate
SMILESCCOC(=O)N1C(=O)/C(=C2\C=C(c3ccccc3)OC2=O)c2ccccc21
InChIInChI=1S/C21H15NO5/c1-2-26-21(25)22-16-11-7-6-10-14(16)18(19(22)23)15-12-17(27-20(15)24)13-8-4-3-5-9-13/h3-12H,2H2,1H3/b18-15+
InChIKeyHGUACOWEMUDZNY-OBGWFSINSA-N
XLogP3.54
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (3E)-2-oxo-3-(2-oxo-5-phenylfuran-3-ylidene)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 (3E)-2-oxo-3-(2-oxo-5-phenylfuran-3-ylidene)indole-1-carboxylate?
The IUPAC name of ethyl (3E)-2-oxo-3-(2-oxo-5-phenylfuran-3-ylidene)indole-1-carboxylate (CID 101103084) is ethyl (3E)-2-oxo-3-(2-oxo-5-phenylfuran-3-ylidene)indole-1-carboxylate.
What is the SMILES notation for ethyl (3E)-2-oxo-3-(2-oxo-5-phenylfuran-3-ylidene)indole-1-carboxylate?
The canonical SMILES for ethyl (3E)-2-oxo-3-(2-oxo-5-phenylfuran-3-ylidene)indole-1-carboxylate is CCOC(=O)N1C(=O)/C(=C2\C=C(c3ccccc3)OC2=O)c2ccccc21.
What is the InChIKey of ethyl (3E)-2-oxo-3-(2-oxo-5-phenylfuran-3-ylidene)indole-1-carboxylate?
The InChIKey is HGUACOWEMUDZNY-OBGWFSINSA-N. The full InChI is InChI=1S/C21H15NO5/c1-2-26-21(25)22-16-11-7-6-10-14(16)18(19(22)23)15-12-17(27-20(15)24)13-8-4-3-5-9-13/h3-12H,2H2,1H3/b18-15+.
What are the key properties of ethyl (3E)-2-oxo-3-(2-oxo-5-phenylfuran-3-ylidene)indole-1-carboxylate?
ethyl (3E)-2-oxo-3-(2-oxo-5-phenylfuran-3-ylidene)indole-1-carboxylate has a molecular weight of 361.35 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-2-oxo-3-(2-oxo-5-phenylfuran-3-ylidene)indole-1-carboxylate is sourced from PubChem (CID 101103084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).