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

C22H19NO3 — CID 3899249

IUPACmethyl 2-methyl-4-(4-methylphenyl)-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(C)cc1
InChIInChI=1S/C22H19NO3/c1-12-8-10-14(11-9-12)18-17(22(25)26-3)13(2)23-20-15-6-4-5-7-16(15)21(24)19(18)20/h4-11,18,23H,1-3H3
InChIKeyMQAJJYWKBLPPGG-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.74
Rot. Bonds2

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

methyl 2-methyl-4-(4-methylphenyl)-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 3899249) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 2-methyl-4-(4-methylphenyl)-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(4-methylphenyl)-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
PubChem CID3899249
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Namemethyl 2-methyl-4-(4-methylphenyl)-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(C)cc1
InChIInChI=1S/C22H19NO3/c1-12-8-10-14(11-9-12)18-17(22(25)26-3)13(2)23-20-15-6-4-5-7-16(15)21(24)19(18)20/h4-11,18,23H,1-3H3
InChIKeyMQAJJYWKBLPPGG-UHFFFAOYSA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-methyl-4-(4-methylphenyl)-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl 2-methyl-4-(4-methylphenyl)-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 3899249) is methyl 2-methyl-4-(4-methylphenyl)-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-(4-methylphenyl)-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-methyl-4-(4-methylphenyl)-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(C)cc1.
What is the InChIKey of methyl 2-methyl-4-(4-methylphenyl)-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The InChIKey is MQAJJYWKBLPPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-12-8-10-14(11-9-12)18-17(22(25)26-3)13(2)23-20-15-6-4-5-7-16(15)21(24)19(18)20/h4-11,18,23H,1-3H3.
What are the key properties of methyl 2-methyl-4-(4-methylphenyl)-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
methyl 2-methyl-4-(4-methylphenyl)-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(4-methylphenyl)-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 3899249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).