3-[[3-bromo-2-(2-carboxyphenyl)-1-benzofuran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylic acid

C26H20BrN3O5 — CID 19022800

IUPAC3-[[3-bromo-2-(2-carboxyphenyl)-1-benzofuran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCCc1nc2c(C)cc(C(=O)O)nc2n1Cc1ccc2oc(-c3ccccc3C(=O)O)c(Br)c2c1
InChIInChI=1S/C26H20BrN3O5/c1-3-20-29-22-13(2)10-18(26(33)34)28-24(22)30(20)12-14-8-9-19-17(11-14)21(27)23(35-19)15-6-4-5-7-16(15)25(31)32/h4-11H,3,12H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyLDUWOOZHRPVPJI-UHFFFAOYSA-N
MW534.37 g/mol
LogP5.92
Rot. Bonds6

About 3-[[3-bromo-2-(2-carboxyphenyl)-1-benzofuran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylic acid

3-[[3-bromo-2-(2-carboxyphenyl)-1-benzofuran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 19022800) has the molecular formula C26H20BrN3O5 and a molecular weight of 534.37 g/mol. Its IUPAC name is 3-[[3-bromo-2-(2-carboxyphenyl)-1-benzofuran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[[3-bromo-2-(2-carboxyphenyl)-1-benzofuran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID19022800
Molecular FormulaC26H20BrN3O5
Molecular Weight534.37 g/mol
Exact Mass533.06
IUPAC Name3-[[3-bromo-2-(2-carboxyphenyl)-1-benzofuran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCCc1nc2c(C)cc(C(=O)O)nc2n1Cc1ccc2oc(-c3ccccc3C(=O)O)c(Br)c2c1
InChIInChI=1S/C26H20BrN3O5/c1-3-20-29-22-13(2)10-18(26(33)34)28-24(22)30(20)12-14-8-9-19-17(11-14)21(27)23(35-19)15-6-4-5-7-16(15)25(31)32/h4-11H,3,12H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyLDUWOOZHRPVPJI-UHFFFAOYSA-N
XLogP5.92
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.37
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-2-(2-carboxyphenyl)-1-benzofuran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-[[3-bromo-2-(2-carboxyphenyl)-1-benzofuran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylic acid (CID 19022800) is 3-[[3-bromo-2-(2-carboxyphenyl)-1-benzofuran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[[3-bromo-2-(2-carboxyphenyl)-1-benzofuran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[[3-bromo-2-(2-carboxyphenyl)-1-benzofuran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylic acid is CCc1nc2c(C)cc(C(=O)O)nc2n1Cc1ccc2oc(-c3ccccc3C(=O)O)c(Br)c2c1.
What is the InChIKey of 3-[[3-bromo-2-(2-carboxyphenyl)-1-benzofuran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is LDUWOOZHRPVPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrN3O5/c1-3-20-29-22-13(2)10-18(26(33)34)28-24(22)30(20)12-14-8-9-19-17(11-14)21(27)23(35-19)15-6-4-5-7-16(15)25(31)32/h4-11H,3,12H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 3-[[3-bromo-2-(2-carboxyphenyl)-1-benzofuran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
3-[[3-bromo-2-(2-carboxyphenyl)-1-benzofuran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 534.37 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-2-(2-carboxyphenyl)-1-benzofuran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 19022800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).