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

C23H21NO3 — CID 3151988

IUPACmethyl 4-(4-ethylphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCCc1ccc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1
InChIInChI=1S/C23H21NO3/c1-4-14-9-11-15(12-10-14)19-18(23(26)27-3)13(2)24-21-16-7-5-6-8-17(16)22(25)20(19)21/h5-12,19,24H,4H2,1-3H3
InChIKeyTVNZVRNXLLEPQN-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.99
Rot. Bonds3

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

methyl 4-(4-ethylphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 3151988) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is methyl 4-(4-ethylphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-ethylphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
PubChem CID3151988
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Namemethyl 4-(4-ethylphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCCc1ccc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1
InChIInChI=1S/C23H21NO3/c1-4-14-9-11-15(12-10-14)19-18(23(26)27-3)13(2)24-21-16-7-5-6-8-17(16)22(25)20(19)21/h5-12,19,24H,4H2,1-3H3
InChIKeyTVNZVRNXLLEPQN-UHFFFAOYSA-N
XLogP3.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.99
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 4-(4-ethylphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl 4-(4-ethylphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 3151988) is methyl 4-(4-ethylphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-ethylphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(4-ethylphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is CCc1ccc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1.
What is the InChIKey of methyl 4-(4-ethylphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The InChIKey is TVNZVRNXLLEPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-4-14-9-11-15(12-10-14)19-18(23(26)27-3)13(2)24-21-16-7-5-6-8-17(16)22(25)20(19)21/h5-12,19,24H,4H2,1-3H3.
What are the key properties of methyl 4-(4-ethylphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
methyl 4-(4-ethylphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethylphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 3151988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).