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

C21H19NO4 — CID 73212286

IUPACmethyl (E)-3-[1-[(3,5-dimethylphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2Cc1cc(C)cc(C)c1
InChIInChI=1S/C21H19NO4/c1-13-8-14(2)10-16(9-13)12-22-18-6-4-15(5-7-19(23)26-3)11-17(18)20(24)21(22)25/h4-11H,12H2,1-3H3/b7-5+
InChIKeyKNWZJEKTMMUPTC-FNORWQNLSA-N
MW349.39 g/mol
LogP3.22
Rot. Bonds4

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

methyl (E)-3-[1-[(3,5-dimethylphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate (PubChem CID 73212286) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl (E)-3-[1-[(3,5-dimethylphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[(3,5-dimethylphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
PubChem CID73212286
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Namemethyl (E)-3-[1-[(3,5-dimethylphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2Cc1cc(C)cc(C)c1
InChIInChI=1S/C21H19NO4/c1-13-8-14(2)10-16(9-13)12-22-18-6-4-15(5-7-19(23)26-3)11-17(18)20(24)21(22)25/h4-11H,12H2,1-3H3/b7-5+
InChIKeyKNWZJEKTMMUPTC-FNORWQNLSA-N
XLogP3.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 methyl (E)-3-[1-[(3,5-dimethylphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-[(3,5-dimethylphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate (CID 73212286) is methyl (E)-3-[1-[(3,5-dimethylphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-[(3,5-dimethylphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-[(3,5-dimethylphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2Cc1cc(C)cc(C)c1.
What is the InChIKey of methyl (E)-3-[1-[(3,5-dimethylphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
The InChIKey is KNWZJEKTMMUPTC-FNORWQNLSA-N. The full InChI is InChI=1S/C21H19NO4/c1-13-8-14(2)10-16(9-13)12-22-18-6-4-15(5-7-19(23)26-3)11-17(18)20(24)21(22)25/h4-11H,12H2,1-3H3/b7-5+.
What are the key properties of methyl (E)-3-[1-[(3,5-dimethylphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
methyl (E)-3-[1-[(3,5-dimethylphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate has a molecular weight of 349.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[(3,5-dimethylphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate is sourced from PubChem (CID 73212286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).