2-[2-(4-fluorophenyl)ethenyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)indeno[1,2-b]pyridine-3-carbonitrile

C30H21FN2O4 — CID 3627872

IUPAC2-[2-(4-fluorophenyl)ethenyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)indeno[1,2-b]pyridine-3-carbonitrile
SMILESCOc1cc(-c2c(C#N)c(C=Cc3ccc(F)cc3)nc3c2C(=O)c2ccccc2-3)cc(OC)c1OC
InChIInChI=1S/C30H21FN2O4/c1-35-24-14-18(15-25(36-2)30(24)37-3)26-22(16-32)23(13-10-17-8-11-19(31)12-9-17)33-28-20-6-4-5-7-21(20)29(34)27(26)28/h4-15H,1-3H3
InChIKeyZXXLTHKZGIXIFE-UHFFFAOYSA-N
MW492.51 g/mol
LogP6.17
Rot. Bonds6

About 2-[2-(4-fluorophenyl)ethenyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)indeno[1,2-b]pyridine-3-carbonitrile

2-[2-(4-fluorophenyl)ethenyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)indeno[1,2-b]pyridine-3-carbonitrile (PubChem CID 3627872) has the molecular formula C30H21FN2O4 and a molecular weight of 492.51 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethenyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)indeno[1,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethenyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)indeno[1,2-b]pyridine-3-carbonitrile
PubChem CID3627872
Molecular FormulaC30H21FN2O4
Molecular Weight492.51 g/mol
Exact Mass492.15
IUPAC Name2-[2-(4-fluorophenyl)ethenyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)indeno[1,2-b]pyridine-3-carbonitrile
SMILESCOc1cc(-c2c(C#N)c(C=Cc3ccc(F)cc3)nc3c2C(=O)c2ccccc2-3)cc(OC)c1OC
InChIInChI=1S/C30H21FN2O4/c1-35-24-14-18(15-25(36-2)30(24)37-3)26-22(16-32)23(13-10-17-8-11-19(31)12-9-17)33-28-20-6-4-5-7-21(20)29(34)27(26)28/h4-15H,1-3H3
InChIKeyZXXLTHKZGIXIFE-UHFFFAOYSA-N
XLogP6.17
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.51
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-fluorophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
CID 3794719
4-(1,3-benzodioxol-5-yl)-2-[2-(4-nitrophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
CID 3272114
4-(2-fluorophenyl)-2-[2-(3-methoxyanilino)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
CID 3754799
2-[2-(dimethylamino)ethenyl]-4-(2-fluorophenyl)-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
CID 1485506
4-oxo-2-(3,4,5-trimethoxyphenyl)-1H-quinoline-3-carbonitrile
CID 166439451
1,2,3-trimethoxy-5-[4-[4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]phenyl]benzene
CID 155816049
5-(4-fluorophenyl)-1,2,3-trimethoxybenzene
CID 45156545
3-(3,4,5-trimethoxyphenyl)benzo[f][1,2]benzoxazole-4,9-dione
CID 165015625
12-(4-fluorophenyl)-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-one
CID 102049313
2-methoxy-4-(3,4,5-trimethoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
CID 2826301
4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590066
6-amino-2-(3,4-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione
CID 135648642

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethenyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)indeno[1,2-b]pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-fluorophenyl)ethenyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)indeno[1,2-b]pyridine-3-carbonitrile (CID 3627872) is 2-[2-(4-fluorophenyl)ethenyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)indeno[1,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethenyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)indeno[1,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethenyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)indeno[1,2-b]pyridine-3-carbonitrile is COc1cc(-c2c(C#N)c(C=Cc3ccc(F)cc3)nc3c2C(=O)c2ccccc2-3)cc(OC)c1OC.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethenyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)indeno[1,2-b]pyridine-3-carbonitrile?
The InChIKey is ZXXLTHKZGIXIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21FN2O4/c1-35-24-14-18(15-25(36-2)30(24)37-3)26-22(16-32)23(13-10-17-8-11-19(31)12-9-17)33-28-20-6-4-5-7-21(20)29(34)27(26)28/h4-15H,1-3H3.
What are the key properties of 2-[2-(4-fluorophenyl)ethenyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)indeno[1,2-b]pyridine-3-carbonitrile?
2-[2-(4-fluorophenyl)ethenyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)indeno[1,2-b]pyridine-3-carbonitrile has a molecular weight of 492.51 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethenyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)indeno[1,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 3627872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).