ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate

C21H19NO4 — CID 20846074

IUPACethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(/O)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C21H19NO4/c1-2-26-21(25)20(24)12-19(23)17-14-22(13-15-8-4-3-5-9-15)18-11-7-6-10-16(17)18/h3-12,14,23H,2,13H2,1H3/b19-12+
InChIKeyUBSMFAHVTVZEQN-XDHOZWIPSA-N
MW349.39 g/mol
LogP3.72
Rot. Bonds6

About ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate

ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 20846074) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID20846074
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Nameethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(/O)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C21H19NO4/c1-2-26-21(25)20(24)12-19(23)17-14-22(13-15-8-4-3-5-9-15)18-11-7-6-10-16(17)18/h3-12,14,23H,2,13H2,1H3/b19-12+
InChIKeyUBSMFAHVTVZEQN-XDHOZWIPSA-N
XLogP3.72
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate (CID 20846074) is ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C(/O)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is UBSMFAHVTVZEQN-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H19NO4/c1-2-26-21(25)20(24)12-19(23)17-14-22(13-15-8-4-3-5-9-15)18-11-7-6-10-16(17)18/h3-12,14,23H,2,13H2,1H3/b19-12+.
What are the key properties of ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate?
ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 349.39 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 20846074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).