ethyl (Z)-4-[1-[(2,3-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate

C22H19F2NO5 — CID 25193326

IUPACethyl (Z)-4-[1-[(2,3-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cn(Cc2cccc(F)c2F)c2cccc(OC)c12
InChIInChI=1S/C22H19F2NO5/c1-3-30-22(28)18(27)10-17(26)14-12-25(11-13-6-4-7-15(23)21(13)24)16-8-5-9-19(29-2)20(14)16/h4-10,12,26H,3,11H2,1-2H3/b17-10-
InChIKeyKRPSRLFYIFXWJZ-YVLHZVERSA-N
MW415.39 g/mol
LogP4.01
Rot. Bonds7

About ethyl (Z)-4-[1-[(2,3-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate

ethyl (Z)-4-[1-[(2,3-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 25193326) has the molecular formula C22H19F2NO5 and a molecular weight of 415.39 g/mol. Its IUPAC name is ethyl (Z)-4-[1-[(2,3-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[1-[(2,3-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID25193326
Molecular FormulaC22H19F2NO5
Molecular Weight415.39 g/mol
Exact Mass415.12
IUPAC Nameethyl (Z)-4-[1-[(2,3-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cn(Cc2cccc(F)c2F)c2cccc(OC)c12
InChIInChI=1S/C22H19F2NO5/c1-3-30-22(28)18(27)10-17(26)14-12-25(11-13-6-4-7-15(23)21(13)24)16-8-5-9-19(29-2)20(14)16/h4-10,12,26H,3,11H2,1-2H3/b17-10-
InChIKeyKRPSRLFYIFXWJZ-YVLHZVERSA-N
XLogP4.01
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze ethyl (Z)-4-[1-[(2,3-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate 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 (Z)-4-[1-[(2,3-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of ethyl (Z)-4-[1-[(2,3-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate (CID 25193326) is ethyl (Z)-4-[1-[(2,3-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (Z)-4-[1-[(2,3-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl (Z)-4-[1-[(2,3-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2cccc(F)c2F)c2cccc(OC)c12.
What is the InChIKey of ethyl (Z)-4-[1-[(2,3-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is KRPSRLFYIFXWJZ-YVLHZVERSA-N. The full InChI is InChI=1S/C22H19F2NO5/c1-3-30-22(28)18(27)10-17(26)14-12-25(11-13-6-4-7-15(23)21(13)24)16-8-5-9-19(29-2)20(14)16/h4-10,12,26H,3,11H2,1-2H3/b17-10-.
What are the key properties of ethyl (Z)-4-[1-[(2,3-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate?
ethyl (Z)-4-[1-[(2,3-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 415.39 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[1-[(2,3-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 25193326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).