methyl (E)-4-(3-ethenyl-1-methyl-2-oxoindol-3-yl)oxybut-2-enoate

C16H17NO4 — CID 139218286

IUPACmethyl (E)-4-(3-ethenyl-1-methyl-2-oxoindol-3-yl)oxybut-2-enoate
SMILESC=CC1(OC/C=C/C(=O)OC)C(=O)N(C)c2ccccc21
InChIInChI=1S/C16H17NO4/c1-4-16(21-11-7-10-14(18)20-3)12-8-5-6-9-13(12)17(2)15(16)19/h4-10H,1,11H2,2-3H3/b10-7+
InChIKeyNWAKRJZSISPLCH-JXMROGBWSA-N
MW287.32 g/mol
LogP1.79
Rot. Bonds5

About methyl (E)-4-(3-ethenyl-1-methyl-2-oxoindol-3-yl)oxybut-2-enoate

methyl (E)-4-(3-ethenyl-1-methyl-2-oxoindol-3-yl)oxybut-2-enoate (PubChem CID 139218286) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl (E)-4-(3-ethenyl-1-methyl-2-oxoindol-3-yl)oxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(3-ethenyl-1-methyl-2-oxoindol-3-yl)oxybut-2-enoate
PubChem CID139218286
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Namemethyl (E)-4-(3-ethenyl-1-methyl-2-oxoindol-3-yl)oxybut-2-enoate
SMILESC=CC1(OC/C=C/C(=O)OC)C(=O)N(C)c2ccccc21
InChIInChI=1S/C16H17NO4/c1-4-16(21-11-7-10-14(18)20-3)12-8-5-6-9-13(12)17(2)15(16)19/h4-10H,1,11H2,2-3H3/b10-7+
InChIKeyNWAKRJZSISPLCH-JXMROGBWSA-N
XLogP1.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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)-4-(3-ethenyl-1-methyl-2-oxoindol-3-yl)oxybut-2-enoate?
The IUPAC name of methyl (E)-4-(3-ethenyl-1-methyl-2-oxoindol-3-yl)oxybut-2-enoate (CID 139218286) is methyl (E)-4-(3-ethenyl-1-methyl-2-oxoindol-3-yl)oxybut-2-enoate.
What is the SMILES notation for methyl (E)-4-(3-ethenyl-1-methyl-2-oxoindol-3-yl)oxybut-2-enoate?
The canonical SMILES for methyl (E)-4-(3-ethenyl-1-methyl-2-oxoindol-3-yl)oxybut-2-enoate is C=CC1(OC/C=C/C(=O)OC)C(=O)N(C)c2ccccc21.
What is the InChIKey of methyl (E)-4-(3-ethenyl-1-methyl-2-oxoindol-3-yl)oxybut-2-enoate?
The InChIKey is NWAKRJZSISPLCH-JXMROGBWSA-N. The full InChI is InChI=1S/C16H17NO4/c1-4-16(21-11-7-10-14(18)20-3)12-8-5-6-9-13(12)17(2)15(16)19/h4-10H,1,11H2,2-3H3/b10-7+.
What are the key properties of methyl (E)-4-(3-ethenyl-1-methyl-2-oxoindol-3-yl)oxybut-2-enoate?
methyl (E)-4-(3-ethenyl-1-methyl-2-oxoindol-3-yl)oxybut-2-enoate has a molecular weight of 287.32 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(3-ethenyl-1-methyl-2-oxoindol-3-yl)oxybut-2-enoate is sourced from PubChem (CID 139218286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).