ethyl 5-[2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylate

C26H22BrClN2O3 — CID 58854356

About ethyl 5-[2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylate

ethyl 5-[2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylate (PubChem CID 58854356) has the molecular formula C26H22BrClN2O3 and a molecular weight of 525.83 g/mol. Its IUPAC name is ethyl 5-[2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylate
• PubChem CID: 58854356
• Molecular Formula: C26H22BrClN2O3
• Molecular Weight: 525.83 g/mol
• Exact Mass: 524.05
• IUPAC Name: ethyl 5-[2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cncc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C26H22BrClN2O3/c1-3-32-26(31)19-12-22(15-29-14-19)30-17(2)4-10-24(30)23-13-20(27)7-11-25(23)33-16-18-5-8-21(28)9-6-18/h4-15H,3,16H2,1-2H3
• InChIKey: PWPJQYSCIXZKFB-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.83
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylate?

The IUPAC name of ethyl 5-[2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylate (CID 58854356) is ethyl 5-[2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 5-[2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylate?

The canonical SMILES for ethyl 5-[2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(Cl)cc2)c1.

What is the InChIKey of ethyl 5-[2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylate?

The InChIKey is PWPJQYSCIXZKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClN2O3/c1-3-32-26(31)19-12-22(15-29-14-19)30-17(2)4-10-24(30)23-13-20(27)7-11-25(23)33-16-18-5-8-21(28)9-6-18/h4-15H,3,16H2,1-2H3.

What are the key properties of ethyl 5-[2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylate?

ethyl 5-[2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylate has a molecular weight of 525.83 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 58854356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).