methyl 3-benzyl-2-(3-bromophenyl)imidazo[1,2-a]pyridine-6-carboxylate

C22H17BrN2O2 — CID 53299413

IUPACmethyl 3-benzyl-2-(3-bromophenyl)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3cccc(Br)c3)c(Cc3ccccc3)n2c1
InChIInChI=1S/C22H17BrN2O2/c1-27-22(26)17-10-11-20-24-21(16-8-5-9-18(23)13-16)19(25(20)14-17)12-15-6-3-2-4-7-15/h2-11,13-14H,12H2,1H3
InChIKeyKROWYNXHDPJFSN-UHFFFAOYSA-N
MW421.29 g/mol
LogP5.14
Rot. Bonds4

About methyl 3-benzyl-2-(3-bromophenyl)imidazo[1,2-a]pyridine-6-carboxylate

methyl 3-benzyl-2-(3-bromophenyl)imidazo[1,2-a]pyridine-6-carboxylate (PubChem CID 53299413) has the molecular formula C22H17BrN2O2 and a molecular weight of 421.29 g/mol. Its IUPAC name is methyl 3-benzyl-2-(3-bromophenyl)imidazo[1,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-2-(3-bromophenyl)imidazo[1,2-a]pyridine-6-carboxylate
PubChem CID53299413
Molecular FormulaC22H17BrN2O2
Molecular Weight421.29 g/mol
Exact Mass420.05
IUPAC Namemethyl 3-benzyl-2-(3-bromophenyl)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3cccc(Br)c3)c(Cc3ccccc3)n2c1
InChIInChI=1S/C22H17BrN2O2/c1-27-22(26)17-10-11-20-24-21(16-8-5-9-18(23)13-16)19(25(20)14-17)12-15-6-3-2-4-7-15/h2-11,13-14H,12H2,1H3
InChIKeyKROWYNXHDPJFSN-UHFFFAOYSA-N
XLogP5.14
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.29
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-2-(3-bromophenyl)imidazo[1,2-a]pyridine-6-carboxylate?
The IUPAC name of methyl 3-benzyl-2-(3-bromophenyl)imidazo[1,2-a]pyridine-6-carboxylate (CID 53299413) is methyl 3-benzyl-2-(3-bromophenyl)imidazo[1,2-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-benzyl-2-(3-bromophenyl)imidazo[1,2-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-benzyl-2-(3-bromophenyl)imidazo[1,2-a]pyridine-6-carboxylate is COC(=O)c1ccc2nc(-c3cccc(Br)c3)c(Cc3ccccc3)n2c1.
What is the InChIKey of methyl 3-benzyl-2-(3-bromophenyl)imidazo[1,2-a]pyridine-6-carboxylate?
The InChIKey is KROWYNXHDPJFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O2/c1-27-22(26)17-10-11-20-24-21(16-8-5-9-18(23)13-16)19(25(20)14-17)12-15-6-3-2-4-7-15/h2-11,13-14H,12H2,1H3.
What are the key properties of methyl 3-benzyl-2-(3-bromophenyl)imidazo[1,2-a]pyridine-6-carboxylate?
methyl 3-benzyl-2-(3-bromophenyl)imidazo[1,2-a]pyridine-6-carboxylate has a molecular weight of 421.29 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-2-(3-bromophenyl)imidazo[1,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 53299413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).