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

C23H21NO5 — CID 3152971

IUPACmethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1O
InChIInChI=1S/C23H21NO5/c1-4-29-17-11-13(9-10-16(17)25)19-18(23(27)28-3)12(2)24-21-14-7-5-6-8-15(14)22(26)20(19)21/h5-11,19,24-25H,4H2,1-3H3
InChIKeyKZNQGSYITKTACO-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.53
Rot. Bonds4

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

methyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 3152971) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is methyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
PubChem CID3152971
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Namemethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1O
InChIInChI=1S/C23H21NO5/c1-4-29-17-11-13(9-10-16(17)25)19-18(23(27)28-3)12(2)24-21-14-7-5-6-8-15(14)22(26)20(19)21/h5-11,19,24-25H,4H2,1-3H3
InChIKeyKZNQGSYITKTACO-UHFFFAOYSA-N
XLogP3.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate with MolForge

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Related Compounds

Ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carboxylate
CID 622700
Diallyl 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 2892029
ethyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 647127
Sortin1
CID 2888976
10-(4-ethoxyphenyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
CID 2913727
methyl 7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3139511
Methylethyl 7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate
CID 3139535
Methylpropyl 7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-1,4,6, 7,8-pentahydroquinoline-3-carboxylate
CID 3141205
Propyl 7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3141210
Ethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3124301
methyl 4-(2-bromo-4,5-diethoxyphenyl)-2-methyl-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carboxylate
CID 2888855
methyl 4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carboxylate
CID 2891036

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 3152971) is methyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1O.
What is the InChIKey of methyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The InChIKey is KZNQGSYITKTACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-4-29-17-11-13(9-10-16(17)25)19-18(23(27)28-3)12(2)24-21-14-7-5-6-8-15(14)22(26)20(19)21/h5-11,19,24-25H,4H2,1-3H3.
What are the key properties of methyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
methyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 3152971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).