methyl 4-[4-(cyanomethoxy)-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

C24H20N2O5 — CID 3139305

IUPACmethyl 4-[4-(cyanomethoxy)-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(OCC#N)c(OC)c1
InChIInChI=1S/C24H20N2O5/c1-13-19(24(28)30-3)20(14-8-9-17(31-11-10-25)18(12-14)29-2)21-22(26-13)15-6-4-5-7-16(15)23(21)27/h4-9,12,20,26H,11H2,1-3H3
InChIKeyALAOPBHZBZXNHM-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.34
Rot. Bonds5

About methyl 4-[4-(cyanomethoxy)-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

methyl 4-[4-(cyanomethoxy)-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 3139305) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is methyl 4-[4-(cyanomethoxy)-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(cyanomethoxy)-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
PubChem CID3139305
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Namemethyl 4-[4-(cyanomethoxy)-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(OCC#N)c(OC)c1
InChIInChI=1S/C24H20N2O5/c1-13-19(24(28)30-3)20(14-8-9-17(31-11-10-25)18(12-14)29-2)21-22(26-13)15-6-4-5-7-16(15)23(21)27/h4-9,12,20,26H,11H2,1-3H3
InChIKeyALAOPBHZBZXNHM-UHFFFAOYSA-N
XLogP3.34
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl 4-[4-(cyanomethoxy)-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[4-(cyanomethoxy)-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 3139305) is methyl 4-[4-(cyanomethoxy)-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[4-(cyanomethoxy)-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[4-(cyanomethoxy)-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(OCC#N)c(OC)c1.
What is the InChIKey of methyl 4-[4-(cyanomethoxy)-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The InChIKey is ALAOPBHZBZXNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-13-19(24(28)30-3)20(14-8-9-17(31-11-10-25)18(12-14)29-2)21-22(26-13)15-6-4-5-7-16(15)23(21)27/h4-9,12,20,26H,11H2,1-3H3.
What are the key properties of methyl 4-[4-(cyanomethoxy)-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
methyl 4-[4-(cyanomethoxy)-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 416.43 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(cyanomethoxy)-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 3139305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).