6-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]pyridine-3-carboxylic acid

C28H19ClN2O3 — CID 51034106

IUPAC6-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)nc1
InChIInChI=1S/C28H19ClN2O3/c29-21-13-10-19(11-14-21)25(18-6-2-1-3-7-18)26-23-8-4-5-9-24(23)31(27(26)32)17-22-15-12-20(16-30-22)28(33)34/h1-16H,17H2,(H,33,34)/b26-25+
InChIKeySHHPEHILSHYFOI-OCEACIFDSA-N
MW466.92 g/mol
LogP5.94
Rot. Bonds5

About 6-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]pyridine-3-carboxylic acid

6-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 51034106) has the molecular formula C28H19ClN2O3 and a molecular weight of 466.92 g/mol. Its IUPAC name is 6-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]pyridine-3-carboxylic acid
PubChem CID51034106
Molecular FormulaC28H19ClN2O3
Molecular Weight466.92 g/mol
Exact Mass466.11
IUPAC Name6-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)nc1
InChIInChI=1S/C28H19ClN2O3/c29-21-13-10-19(11-14-21)25(18-6-2-1-3-7-18)26-23-8-4-5-9-24(23)31(27(26)32)17-22-15-12-20(16-30-22)28(33)34/h1-16H,17H2,(H,33,34)/b26-25+
InChIKeySHHPEHILSHYFOI-OCEACIFDSA-N
XLogP5.94
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.92
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]pyridine-3-carboxylic acid (CID 51034106) is 6-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)nc1.
What is the InChIKey of 6-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is SHHPEHILSHYFOI-OCEACIFDSA-N. The full InChI is InChI=1S/C28H19ClN2O3/c29-21-13-10-19(11-14-21)25(18-6-2-1-3-7-18)26-23-8-4-5-9-24(23)31(27(26)32)17-22-15-12-20(16-30-22)28(33)34/h1-16H,17H2,(H,33,34)/b26-25+.
What are the key properties of 6-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]pyridine-3-carboxylic acid?
6-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 466.92 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 51034106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).