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

C28H15FN2O3 — CID 3794719

IUPAC4-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
SMILESN#Cc1c(C=Cc2ccc(F)cc2)nc2c(c1-c1ccc3c(c1)OCO3)C(=O)c1ccccc1-2
InChIInChI=1S/C28H15FN2O3/c29-18-9-5-16(6-10-18)7-11-22-21(14-30)25(17-8-12-23-24(13-17)34-15-33-23)26-27(31-22)19-3-1-2-4-20(19)28(26)32/h1-13H,15H2
InChIKeyGBXNYXZIJQGOTF-UHFFFAOYSA-N
MW446.44 g/mol
LogP5.87
Rot. Bonds3

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

4-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile (PubChem CID 3794719) has the molecular formula C28H15FN2O3 and a molecular weight of 446.44 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
PubChem CID3794719
Molecular FormulaC28H15FN2O3
Molecular Weight446.44 g/mol
Exact Mass446.11
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
SMILESN#Cc1c(C=Cc2ccc(F)cc2)nc2c(c1-c1ccc3c(c1)OCO3)C(=O)c1ccccc1-2
InChIInChI=1S/C28H15FN2O3/c29-18-9-5-16(6-10-18)7-11-22-21(14-30)25(17-8-12-23-24(13-17)34-15-33-23)26-27(31-22)19-3-1-2-4-20(19)28(26)32/h1-13H,15H2
InChIKeyGBXNYXZIJQGOTF-UHFFFAOYSA-N
XLogP5.87
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-yl)-2-[2-(4-nitrophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
CID 3272114
2-[2-(4-fluorophenyl)ethenyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)indeno[1,2-b]pyridine-3-carbonitrile
CID 3627872
2-[2-(dimethylamino)ethenyl]-4-(2-fluorophenyl)-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
CID 1485506
4-(2-fluorophenyl)-2-[2-(3-methoxyanilino)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
CID 3754799
4-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylindeno[1,2-b]pyridin-5-one
CID 102085466
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyridin-1-ium-3-carbonitrile
CID 6951851
2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile
CID 856305
6-(1,3-benzodioxol-5-yl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile
CID 13381269
1,3-benzodioxole-5-carbaldehyde;2-(1,3-benzodioxol-5-yl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,2-diaminoanthracene-9,10-dione
CID 161100297
2-(1,3-benzodioxol-5-yl)benzenediazonium
CID 134879950
5,7-dioxa-11-azapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),9,14,16,18-heptaene-13,20-dione
CID 10541575
6-(1,3-benzodioxol-5-yl)-2-oxo-4-thiophen-3-yl-1H-pyridine-3-carbonitrile
CID 45486507

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile (CID 3794719) is 4-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile is N#Cc1c(C=Cc2ccc(F)cc2)nc2c(c1-c1ccc3c(c1)OCO3)C(=O)c1ccccc1-2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile?
The InChIKey is GBXNYXZIJQGOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15FN2O3/c29-18-9-5-16(6-10-18)7-11-22-21(14-30)25(17-8-12-23-24(13-17)34-15-33-23)26-27(31-22)19-3-1-2-4-20(19)28(26)32/h1-13H,15H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile?
4-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile has a molecular weight of 446.44 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 3794719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).