diethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate

C16H17NO5 — CID 177467670

IUPACdiethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate
SMILESCCOC(=O)/C(O)=C(\C(=O)OCC)c1c[nH]c2ccccc12
InChIInChI=1S/C16H17NO5/c1-3-21-15(19)13(14(18)16(20)22-4-2)11-9-17-12-8-6-5-7-10(11)12/h5-9,17-18H,3-4H2,1-2H3/b14-13+
InChIKeyDTNWIGXRNQBXMC-BUHFOSPRSA-N
MW303.31 g/mol
LogP2.56
Rot. Bonds5

About diethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate

diethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate (PubChem CID 177467670) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is diethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate
PubChem CID177467670
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namediethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate
SMILESCCOC(=O)/C(O)=C(\C(=O)OCC)c1c[nH]c2ccccc12
InChIInChI=1S/C16H17NO5/c1-3-21-15(19)13(14(18)16(20)22-4-2)11-9-17-12-8-6-5-7-10(11)12/h5-9,17-18H,3-4H2,1-2H3/b14-13+
InChIKeyDTNWIGXRNQBXMC-BUHFOSPRSA-N
XLogP2.56
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
2,3-bis(1H-indol-3-yl)but-2-enedioic acid
CID 57224094
ethyl 4-(1H-indol-3-yl)-4-oxobutanoate
CID 22400544
ethyl 2-(6-methyl-1H-indol-3-yl)-2-oxoacetate
CID 55017679
1-O-ethyl 2-O-[3-(1H-indol-3-yl)-2-oxopropyl] oxalate
CID 10732157
ethyl acetate;3-methyl-1H-indole
CID 68993310
prop-2-enyl 2-(1H-indol-3-yl)-2-oxoacetate
CID 15093890
[2-(1H-indol-3-yl)-2-oxoethyl] butanoate
CID 4687931
ethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate
CID 44596115
ethyl 3-benzoyl-1H-indole-5-carboxylate
CID 10589798
ethyl 2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetate
CID 28710187
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate?
The IUPAC name of diethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate (CID 177467670) is diethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate?
The canonical SMILES for diethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate is CCOC(=O)/C(O)=C(\C(=O)OCC)c1c[nH]c2ccccc12.
What is the InChIKey of diethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate?
The InChIKey is DTNWIGXRNQBXMC-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H17NO5/c1-3-21-15(19)13(14(18)16(20)22-4-2)11-9-17-12-8-6-5-7-10(11)12/h5-9,17-18H,3-4H2,1-2H3/b14-13+.
What are the key properties of diethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate?
diethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate has a molecular weight of 303.31 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate is sourced from PubChem (CID 177467670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).