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

C25H24BrNO5 — CID 2888855

IUPACmethyl 4-(2-bromo-4,5-diethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCCOc1cc(Br)c(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC
InChIInChI=1S/C25H24BrNO5/c1-5-31-18-11-16(17(26)12-19(18)32-6-2)21-20(25(29)30-4)13(3)27-23-14-9-7-8-10-15(14)24(28)22(21)23/h7-12,21,27H,5-6H2,1-4H3
InChIKeyGWUCDUPBJVHNBB-UHFFFAOYSA-N
MW498.37 g/mol
LogP4.99
Rot. Bonds6

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

methyl 4-(2-bromo-4,5-diethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 2888855) has the molecular formula C25H24BrNO5 and a molecular weight of 498.37 g/mol. Its IUPAC name is methyl 4-(2-bromo-4,5-diethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-bromo-4,5-diethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
PubChem CID2888855
Molecular FormulaC25H24BrNO5
Molecular Weight498.37 g/mol
Exact Mass497.08
IUPAC Namemethyl 4-(2-bromo-4,5-diethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCCOc1cc(Br)c(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC
InChIInChI=1S/C25H24BrNO5/c1-5-31-18-11-16(17(26)12-19(18)32-6-2)21-20(25(29)30-4)13(3)27-23-14-9-7-8-10-15(14)24(28)22(21)23/h7-12,21,27H,5-6H2,1-4H3
InChIKeyGWUCDUPBJVHNBB-UHFFFAOYSA-N
XLogP4.99
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 54.99
H-Bond Donors ≤ 51
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-4,5-diethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl 4-(2-bromo-4,5-diethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 2888855) is methyl 4-(2-bromo-4,5-diethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-bromo-4,5-diethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2-bromo-4,5-diethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is CCOc1cc(Br)c(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC.
What is the InChIKey of methyl 4-(2-bromo-4,5-diethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The InChIKey is GWUCDUPBJVHNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrNO5/c1-5-31-18-11-16(17(26)12-19(18)32-6-2)21-20(25(29)30-4)13(3)27-23-14-9-7-8-10-15(14)24(28)22(21)23/h7-12,21,27H,5-6H2,1-4H3.
What are the key properties of methyl 4-(2-bromo-4,5-diethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
methyl 4-(2-bromo-4,5-diethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 498.37 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromo-4,5-diethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 2888855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).