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

C23H20BrNO5 — CID 2891036

IUPACmethyl 4-(2-bromo-5-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)c(Br)cc1O
InChIInChI=1S/C23H20BrNO5/c1-4-30-17-9-14(15(24)10-16(17)26)19-18(23(28)29-3)11(2)25-21-12-7-5-6-8-13(12)22(27)20(19)21/h5-10,19,25-26H,4H2,1-3H3
InChIKeyZKKIDFWUQTZTLQ-UHFFFAOYSA-N
MW470.32 g/mol
LogP4.29
Rot. Bonds4

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

methyl 4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 2891036) has the molecular formula C23H20BrNO5 and a molecular weight of 470.32 g/mol. Its IUPAC name is methyl 4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
PubChem CID2891036
Molecular FormulaC23H20BrNO5
Molecular Weight470.32 g/mol
Exact Mass469.05
IUPAC Namemethyl 4-(2-bromo-5-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)c(Br)cc1O
InChIInChI=1S/C23H20BrNO5/c1-4-30-17-9-14(15(24)10-16(17)26)19-18(23(28)29-3)11(2)25-21-12-7-5-6-8-13(12)22(27)20(19)21/h5-10,19,25-26H,4H2,1-3H3
InChIKeyZKKIDFWUQTZTLQ-UHFFFAOYSA-N
XLogP4.29
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 54.29
H-Bond Donors ≤ 52
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 methyl 4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl 4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 2891036) is methyl 4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2-bromo-5-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)c(Br)cc1O.
What is the InChIKey of methyl 4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The InChIKey is ZKKIDFWUQTZTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO5/c1-4-30-17-9-14(15(24)10-16(17)26)19-18(23(28)29-3)11(2)25-21-12-7-5-6-8-13(12)22(27)20(19)21/h5-10,19,25-26H,4H2,1-3H3.
What are the key properties of methyl 4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
methyl 4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 470.32 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 2891036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).