diethyl 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedioate

C22H21NO4 — CID 13266383

IUPACdiethyl 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1c(-c2ccccc2)[nH]c2ccccc12)C(=O)OCC
InChIInChI=1S/C22H21NO4/c1-3-26-21(24)18(22(25)27-4-2)14-17-16-12-8-9-13-19(16)23-20(17)15-10-6-5-7-11-15/h5-14,23H,3-4H2,1-2H3
InChIKeyAXSHIOSWRCGLLB-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.34
Rot. Bonds6

About diethyl 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedioate

diethyl 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedioate (PubChem CID 13266383) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is diethyl 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedioate
PubChem CID13266383
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Namediethyl 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1c(-c2ccccc2)[nH]c2ccccc12)C(=O)OCC
InChIInChI=1S/C22H21NO4/c1-3-26-21(24)18(22(25)27-4-2)14-17-16-12-8-9-13-19(16)23-20(17)15-10-6-5-7-11-15/h5-14,23H,3-4H2,1-2H3
InChIKeyAXSHIOSWRCGLLB-UHFFFAOYSA-N
XLogP4.34
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

ethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate
CID 135019342
1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate
CID 7851494
(E)-3-ethoxycarbonyl-2-oxo-4-phenyl-4-(2-phenyl-1H-indol-3-yl)but-3-enoic acid
CID 24874092
methyl 3-(2-phenyl-1H-indol-3-yl)prop-2-enoate
CID 72733964
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate
CID 163671540
ethyl 2,5-dimethyl-4-(2-phenyl-1H-indol-3-yl)furan-3-carboxylate
CID 10406161
(2E)-4,4-dimethyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]pentanenitrile
CID 102225965
diethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate
CID 177467670
ethyl 4-methyl-2-phenyl-1H-indole-3-carboxylate
CID 138982192
ethyl 4-[2-(2-phenyl-1H-indol-3-yl)phenyl]benzoate
CID 11441462
ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate
CID 124860982

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedioate (CID 13266383) is diethyl 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedioate is CCOC(=O)C(=Cc1c(-c2ccccc2)[nH]c2ccccc12)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedioate?
The InChIKey is AXSHIOSWRCGLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-3-26-21(24)18(22(25)27-4-2)14-17-16-12-8-9-13-19(16)23-20(17)15-10-6-5-7-11-15/h5-14,23H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedioate?
diethyl 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedioate has a molecular weight of 363.41 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedioate is sourced from PubChem (CID 13266383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).