ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate

C21H19NO5 — CID 73212373

IUPACethyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C21H19NO5/c1-3-27-19(23)11-7-14-6-10-18-17(12-14)20(24)21(25)22(18)13-15-4-8-16(26-2)9-5-15/h4-12H,3,13H2,1-2H3/b11-7+
InChIKeyCYZJEDNMWPJCDY-YRNVUSSQSA-N
MW365.39 g/mol
LogP3.00
Rot. Bonds6

About ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate

ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate (PubChem CID 73212373) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
PubChem CID73212373
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Nameethyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C21H19NO5/c1-3-27-19(23)11-7-14-6-10-18-17(12-14)20(24)21(25)22(18)13-15-4-8-16(26-2)9-5-15/h4-12H,3,13H2,1-2H3/b11-7+
InChIKeyCYZJEDNMWPJCDY-YRNVUSSQSA-N
XLogP3.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-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 (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate (CID 73212373) is ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OC)cc1.
What is the InChIKey of ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
The InChIKey is CYZJEDNMWPJCDY-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H19NO5/c1-3-27-19(23)11-7-14-6-10-18-17(12-14)20(24)21(25)22(18)13-15-4-8-16(26-2)9-5-15/h4-12H,3,13H2,1-2H3/b11-7+.
What are the key properties of ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate has a molecular weight of 365.39 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate is sourced from PubChem (CID 73212373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).