methyl (E)-3-(1-benzyl-2,3-dioxoindol-5-yl)prop-2-enoate

C19H15NO4 — CID 73213400

IUPACmethyl (E)-3-(1-benzyl-2,3-dioxoindol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C19H15NO4/c1-24-17(21)10-8-13-7-9-16-15(11-13)18(22)19(23)20(16)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b10-8+
InChIKeyBVAYPLQTNPTLEH-CSKARUKUSA-N
MW321.33 g/mol
LogP2.60
Rot. Bonds4

About methyl (E)-3-(1-benzyl-2,3-dioxoindol-5-yl)prop-2-enoate

methyl (E)-3-(1-benzyl-2,3-dioxoindol-5-yl)prop-2-enoate (PubChem CID 73213400) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is methyl (E)-3-(1-benzyl-2,3-dioxoindol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(1-benzyl-2,3-dioxoindol-5-yl)prop-2-enoate
PubChem CID73213400
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Namemethyl (E)-3-(1-benzyl-2,3-dioxoindol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C19H15NO4/c1-24-17(21)10-8-13-7-9-16-15(11-13)18(22)19(23)20(16)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b10-8+
InChIKeyBVAYPLQTNPTLEH-CSKARUKUSA-N
XLogP2.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.60
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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Related Compounds

1-Methylisatin
CID 16358
1-Benzylisatin
CID 264734
1-hexadecyl-1H-indole-2,3-dione
CID 3772674
2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetic acid
CID 43402
1-Phenethylindoline-2,3-dione
CID 1894707
1-Dodecylindoline-2,3-dione
CID 1897797
1-((E)-3-phenylprop-2-enyl)indole-2,3-dione
CID 2057118
Ethyl isatin-N-acetate
CID 38750
1-Allylisatin
CID 1713563
1-(propan-2-yl)-2,3-dihydro-1H-indole-2,3-dione
CID 2055049
5-fluoro-1-(2-phenylethyl)-1H-indole-2,3-dione
CID 7678107
1-(2-Oxo-2-phenyl-ethyl)-1H-indole-2,3-dione
CID 2054452

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(1-benzyl-2,3-dioxoindol-5-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(1-benzyl-2,3-dioxoindol-5-yl)prop-2-enoate (CID 73213400) is methyl (E)-3-(1-benzyl-2,3-dioxoindol-5-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(1-benzyl-2,3-dioxoindol-5-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(1-benzyl-2,3-dioxoindol-5-yl)prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1.
What is the InChIKey of methyl (E)-3-(1-benzyl-2,3-dioxoindol-5-yl)prop-2-enoate?
The InChIKey is BVAYPLQTNPTLEH-CSKARUKUSA-N. The full InChI is InChI=1S/C19H15NO4/c1-24-17(21)10-8-13-7-9-16-15(11-13)18(22)19(23)20(16)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b10-8+.
What are the key properties of methyl (E)-3-(1-benzyl-2,3-dioxoindol-5-yl)prop-2-enoate?
methyl (E)-3-(1-benzyl-2,3-dioxoindol-5-yl)prop-2-enoate has a molecular weight of 321.33 g/mol, XLogP of 2.60, 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-benzyl-2,3-dioxoindol-5-yl)prop-2-enoate is sourced from PubChem (CID 73213400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).