2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile

C23H20N2O4 — CID 660965

IUPAC2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(C)NC3=C2C(=O)c2ccccc23)cc(OC)c1OC
InChIInChI=1S/C23H20N2O4/c1-12-16(11-24)19(13-9-17(27-2)23(29-4)18(10-13)28-3)20-21(25-12)14-7-5-6-8-15(14)22(20)26/h5-10,19,25H,1-4H3
InChIKeyHXQPDGMMYAATJQ-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.80
Rot. Bonds4

About 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile

2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile (PubChem CID 660965) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
PubChem CID660965
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(C)NC3=C2C(=O)c2ccccc23)cc(OC)c1OC
InChIInChI=1S/C23H20N2O4/c1-12-16(11-24)19(13-9-17(27-2)23(29-4)18(10-13)28-3)20-21(25-12)14-7-5-6-8-15(14)22(20)26/h5-10,19,25H,1-4H3
InChIKeyHXQPDGMMYAATJQ-UHFFFAOYSA-N
XLogP3.80
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_keto_A(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile?
The IUPAC name of 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile (CID 660965) is 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile is COc1cc(C2C(C#N)=C(C)NC3=C2C(=O)c2ccccc23)cc(OC)c1OC.
What is the InChIKey of 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile?
The InChIKey is HXQPDGMMYAATJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-12-16(11-24)19(13-9-17(27-2)23(29-4)18(10-13)28-3)20-21(25-12)14-7-5-6-8-15(14)22(20)26/h5-10,19,25H,1-4H3.
What are the key properties of 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile?
2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile has a molecular weight of 388.42 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 660965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).