ethyl (2Z)-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]butanoate

C21H19NO3 — CID 102225968

IUPACethyl (2Z)-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]butanoate
SMILESCCOC(=O)/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)C(C)=O
InChIInChI=1S/C21H19NO3/c1-3-25-21(24)17(14(2)23)13-18-16-11-7-8-12-19(16)22-20(18)15-9-5-4-6-10-15/h4-13,22H,3H2,1-2H3/b17-13-
InChIKeyLVMKOYBGUDHUEP-LGMDPLHJSA-N
MW333.39 g/mol
LogP4.37
Rot. Bonds5

About ethyl (2Z)-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]butanoate

ethyl (2Z)-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]butanoate (PubChem CID 102225968) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is ethyl (2Z)-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]butanoate.

Molecular Properties

Compound Nameethyl (2Z)-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]butanoate
PubChem CID102225968
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Nameethyl (2Z)-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]butanoate
SMILESCCOC(=O)/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)C(C)=O
InChIInChI=1S/C21H19NO3/c1-3-25-21(24)17(14(2)23)13-18-16-11-7-8-12-19(16)22-20(18)15-9-5-4-6-10-15/h4-13,22H,3H2,1-2H3/b17-13-
InChIKeyLVMKOYBGUDHUEP-LGMDPLHJSA-N
XLogP4.37
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (2Z)-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]butanoate 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 (2Z)-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]butanoate?
The IUPAC name of ethyl (2Z)-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]butanoate (CID 102225968) is ethyl (2Z)-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]butanoate.
What is the SMILES notation for ethyl (2Z)-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]butanoate?
The canonical SMILES for ethyl (2Z)-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]butanoate is CCOC(=O)/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)C(C)=O.
What is the InChIKey of ethyl (2Z)-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]butanoate?
The InChIKey is LVMKOYBGUDHUEP-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H19NO3/c1-3-25-21(24)17(14(2)23)13-18-16-11-7-8-12-19(16)22-20(18)15-9-5-4-6-10-15/h4-13,22H,3H2,1-2H3/b17-13-.
What are the key properties of ethyl (2Z)-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]butanoate?
ethyl (2Z)-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]butanoate has a molecular weight of 333.39 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]butanoate is sourced from PubChem (CID 102225968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).