methyl (E)-3-[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate

C20H19NO5 — CID 73212527

IUPACmethyl (E)-3-[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C(O)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C20H19NO5/c1-25-15-7-3-14(4-8-15)12-21-17-9-5-13(6-10-18(22)26-2)11-16(17)19(23)20(21)24/h3-11,19,23H,12H2,1-2H3/b10-6+
InChIKeyJEANTZKKHGWOQZ-UXBLZVDNSA-N
MW353.37 g/mol
LogP2.46
Rot. Bonds5

About methyl (E)-3-[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate

methyl (E)-3-[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate (PubChem CID 73212527) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is methyl (E)-3-[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate
PubChem CID73212527
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Namemethyl (E)-3-[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C(O)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C20H19NO5/c1-25-15-7-3-14(4-8-15)12-21-17-9-5-13(6-10-18(22)26-2)11-16(17)19(23)20(21)24/h3-11,19,23H,12H2,1-2H3/b10-6+
InChIKeyJEANTZKKHGWOQZ-UXBLZVDNSA-N
XLogP2.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate (CID 73212527) is methyl (E)-3-[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)C(O)C(=O)N2Cc1ccc(OC)cc1.
What is the InChIKey of methyl (E)-3-[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate?
The InChIKey is JEANTZKKHGWOQZ-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H19NO5/c1-25-15-7-3-14(4-8-15)12-21-17-9-5-13(6-10-18(22)26-2)11-16(17)19(23)20(21)24/h3-11,19,23H,12H2,1-2H3/b10-6+.
What are the key properties of methyl (E)-3-[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate?
methyl (E)-3-[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate has a molecular weight of 353.37 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate is sourced from PubChem (CID 73212527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).