methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-2-carboxylate

C25H21BrN2O3 — CID 58838316

IUPACmethyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccccc2)n1
InChIInChI=1S/C25H21BrN2O3/c1-17-11-13-22(28(17)24-10-6-9-21(27-24)25(29)30-2)20-15-19(26)12-14-23(20)31-16-18-7-4-3-5-8-18/h3-15H,16H2,1-2H3
InChIKeyKYDUTQKBMJCRJT-UHFFFAOYSA-N
MW477.36 g/mol
LogP5.98
Rot. Bonds6

About methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-2-carboxylate

methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-2-carboxylate (PubChem CID 58838316) has the molecular formula C25H21BrN2O3 and a molecular weight of 477.36 g/mol. Its IUPAC name is methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-2-carboxylate
PubChem CID58838316
Molecular FormulaC25H21BrN2O3
Molecular Weight477.36 g/mol
Exact Mass476.07
IUPAC Namemethyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccccc2)n1
InChIInChI=1S/C25H21BrN2O3/c1-17-11-13-22(28(17)24-10-6-9-21(27-24)25(29)30-2)20-15-19(26)12-14-23(20)31-16-18-7-4-3-5-8-18/h3-15H,16H2,1-2H3
InChIKeyKYDUTQKBMJCRJT-UHFFFAOYSA-N
XLogP5.98
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.36
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]pyridine-2-carboxylate
CID 58838349
2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid;ethyl 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate
CID 160978822
methyl 6-bromo-4-phenylmethoxyquinoline-2-carboxylate
CID 121351499
dimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389013
ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate
CID 58854443
methyl 5-[(E)-2-(5-bromo-2-phenylmethoxyphenyl)ethenyl]pyrazine-2-carboxylate
CID 18973812
methyl 7-bromo-3-phenylmethoxynaphthalene-2-carboxylate
CID 166501120
methyl 3-bromo-8-phenylmethoxynaphthalene-1-carboxylate
CID 172528451
dimethyl 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389010
dimethyl 4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232775
3-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-4-fluorobenzoic acid;1-(5-bromo-2-phenylmethoxyphenyl)pentane-1,4-dione
CID 159829470
ethyl 5-[2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylate
CID 58854356

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-2-carboxylate (CID 58838316) is methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-2-carboxylate is COC(=O)c1cccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccccc2)n1.
What is the InChIKey of methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-2-carboxylate?
The InChIKey is KYDUTQKBMJCRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O3/c1-17-11-13-22(28(17)24-10-6-9-21(27-24)25(29)30-2)20-15-19(26)12-14-23(20)31-16-18-7-4-3-5-8-18/h3-15H,16H2,1-2H3.
What are the key properties of methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-2-carboxylate?
methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-2-carboxylate has a molecular weight of 477.36 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 58838316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).