methyl 6-[[(3E)-3-[1-(4-fluorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylate

C26H23FN2O3 — CID 67044427

IUPACmethyl 6-[[(3E)-3-[1-(4-fluorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN2C(=O)/C(=C(/c3ccc(F)cc3)C(C)C)c3ccccc32)n1
InChIInChI=1S/C26H23FN2O3/c1-16(2)23(17-11-13-18(27)14-12-17)24-20-8-4-5-10-22(20)29(25(24)30)15-19-7-6-9-21(28-19)26(31)32-3/h4-14,16H,15H2,1-3H3/b24-23+
InChIKeyMSDLKKLTAXRJJX-WCWDXBQESA-N
MW430.48 g/mol
LogP5.12
Rot. Bonds5

About methyl 6-[[(3E)-3-[1-(4-fluorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylate

methyl 6-[[(3E)-3-[1-(4-fluorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 67044427) has the molecular formula C26H23FN2O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is methyl 6-[[(3E)-3-[1-(4-fluorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(3E)-3-[1-(4-fluorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylate
PubChem CID67044427
Molecular FormulaC26H23FN2O3
Molecular Weight430.48 g/mol
Exact Mass430.17
IUPAC Namemethyl 6-[[(3E)-3-[1-(4-fluorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN2C(=O)/C(=C(/c3ccc(F)cc3)C(C)C)c3ccccc32)n1
InChIInChI=1S/C26H23FN2O3/c1-16(2)23(17-11-13-18(27)14-12-17)24-20-8-4-5-10-22(20)29(25(24)30)15-19-7-6-9-21(28-19)26(31)32-3/h4-14,16H,15H2,1-3H3/b24-23+
InChIKeyMSDLKKLTAXRJJX-WCWDXBQESA-N
XLogP5.12
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(3E)-3-[1-(4-fluorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[(3E)-3-[1-(4-fluorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylate (CID 67044427) is methyl 6-[[(3E)-3-[1-(4-fluorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[(3E)-3-[1-(4-fluorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[(3E)-3-[1-(4-fluorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN2C(=O)/C(=C(/c3ccc(F)cc3)C(C)C)c3ccccc32)n1.
What is the InChIKey of methyl 6-[[(3E)-3-[1-(4-fluorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylate?
The InChIKey is MSDLKKLTAXRJJX-WCWDXBQESA-N. The full InChI is InChI=1S/C26H23FN2O3/c1-16(2)23(17-11-13-18(27)14-12-17)24-20-8-4-5-10-22(20)29(25(24)30)15-19-7-6-9-21(28-19)26(31)32-3/h4-14,16H,15H2,1-3H3/b24-23+.
What are the key properties of methyl 6-[[(3E)-3-[1-(4-fluorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylate?
methyl 6-[[(3E)-3-[1-(4-fluorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 430.48 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(3E)-3-[1-(4-fluorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 67044427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).