4-(2-fluorophenyl)-2-[2-(3-methoxyanilino)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile

C28H18FN3O2 — CID 3754799

IUPAC4-(2-fluorophenyl)-2-[2-(3-methoxyanilino)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
SMILESCOc1cccc(NC=Cc2nc3c(c(-c4ccccc4F)c2C#N)C(=O)c2ccccc2-3)c1
InChIInChI=1S/C28H18FN3O2/c1-34-18-8-6-7-17(15-18)31-14-13-24-22(16-30)25(21-11-4-5-12-23(21)29)26-27(32-24)19-9-2-3-10-20(19)28(26)33/h2-15,31H,1H3
InChIKeyXMJADWCYIUFSKA-UHFFFAOYSA-N
MW447.47 g/mol
LogP6.06
Rot. Bonds5

About 4-(2-fluorophenyl)-2-[2-(3-methoxyanilino)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile

4-(2-fluorophenyl)-2-[2-(3-methoxyanilino)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile (PubChem CID 3754799) has the molecular formula C28H18FN3O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-2-[2-(3-methoxyanilino)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2-fluorophenyl)-2-[2-(3-methoxyanilino)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
PubChem CID3754799
Molecular FormulaC28H18FN3O2
Molecular Weight447.47 g/mol
Exact Mass447.14
IUPAC Name4-(2-fluorophenyl)-2-[2-(3-methoxyanilino)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
SMILESCOc1cccc(NC=Cc2nc3c(c(-c4ccccc4F)c2C#N)C(=O)c2ccccc2-3)c1
InChIInChI=1S/C28H18FN3O2/c1-34-18-8-6-7-17(15-18)31-14-13-24-22(16-30)25(21-11-4-5-12-23(21)29)26-27(32-24)19-9-2-3-10-20(19)28(26)33/h2-15,31H,1H3
InChIKeyXMJADWCYIUFSKA-UHFFFAOYSA-N
XLogP6.06
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.47
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

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Related Compounds

2-[2-(dimethylamino)ethenyl]-4-(2-fluorophenyl)-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
CID 1485506
2-[2-(4-fluorophenyl)ethenyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)indeno[1,2-b]pyridine-3-carbonitrile
CID 3627872
4-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
CID 3794719
2-amino-6-(2-fluorophenyl)-4-(2,4,6-trimethoxyphenyl)pyridine-3-carbonitrile
CID 5119568
(2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 22695945
N-(3-methoxyphenyl)-2-[2-[(3-methoxyphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 122220853
2-fluoro-N-(3-methoxyphenyl)benzamide
CID 2292975
2,6-bis(3-methoxyphenyl)-4-phenylpyridine-3,5-dicarbonitrile
CID 176522061
2-(2-fluorophenyl)-N-(3-methoxyphenyl)quinazolin-4-amine
CID 757186
2-amino-4-[2-(3-methoxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393888
(E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 18863310
2-(3-methoxyanilino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 63075570

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-2-[2-(3-methoxyanilino)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile?
The IUPAC name of 4-(2-fluorophenyl)-2-[2-(3-methoxyanilino)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile (CID 3754799) is 4-(2-fluorophenyl)-2-[2-(3-methoxyanilino)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(2-fluorophenyl)-2-[2-(3-methoxyanilino)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(2-fluorophenyl)-2-[2-(3-methoxyanilino)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile is COc1cccc(NC=Cc2nc3c(c(-c4ccccc4F)c2C#N)C(=O)c2ccccc2-3)c1.
What is the InChIKey of 4-(2-fluorophenyl)-2-[2-(3-methoxyanilino)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile?
The InChIKey is XMJADWCYIUFSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18FN3O2/c1-34-18-8-6-7-17(15-18)31-14-13-24-22(16-30)25(21-11-4-5-12-23(21)29)26-27(32-24)19-9-2-3-10-20(19)28(26)33/h2-15,31H,1H3.
What are the key properties of 4-(2-fluorophenyl)-2-[2-(3-methoxyanilino)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile?
4-(2-fluorophenyl)-2-[2-(3-methoxyanilino)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile has a molecular weight of 447.47 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-2-[2-(3-methoxyanilino)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 3754799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).