2-(3-bromo-4-methoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole

C22H24BrNO4 — CID 141073920

IUPAC2-(3-bromo-4-methoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole
SMILESCOc1ccc(-c2[nH]c(-c3cc(OC)c(OC)c(OC)c3)c(C)c2C)cc1Br
InChIInChI=1S/C22H24BrNO4/c1-12-13(2)21(15-10-18(26-4)22(28-6)19(11-15)27-5)24-20(12)14-7-8-17(25-3)16(23)9-14/h7-11,24H,1-6H3
InChIKeyAQVYGBSLLDANSS-UHFFFAOYSA-N
MW446.34 g/mol
LogP5.76
Rot. Bonds6

About 2-(3-bromo-4-methoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole

2-(3-bromo-4-methoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole (PubChem CID 141073920) has the molecular formula C22H24BrNO4 and a molecular weight of 446.34 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole
PubChem CID141073920
Molecular FormulaC22H24BrNO4
Molecular Weight446.34 g/mol
Exact Mass445.09
IUPAC Name2-(3-bromo-4-methoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole
SMILESCOc1ccc(-c2[nH]c(-c3cc(OC)c(OC)c(OC)c3)c(C)c2C)cc1Br
InChIInChI=1S/C22H24BrNO4/c1-12-13(2)21(15-10-18(26-4)22(28-6)19(11-15)27-5)24-20(12)14-7-8-17(25-3)16(23)9-14/h7-11,24H,1-6H3
InChIKeyAQVYGBSLLDANSS-UHFFFAOYSA-N
XLogP5.76
TPSA52.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.34
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-bromo-4-methoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole 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

5-(4-fluorophenyl)-1,2,3-trimethoxybenzene
CID 45156545
2-methyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole
CID 82086470
2-(4-bromophenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)thiophene
CID 86090832
4-(3-bromo-4-methoxyphenyl)-3H-1,3-thiazole-2-thione
CID 82308460
2-(3-bromo-4-methoxyphenyl)-4,5-dimethyl-1,3-oxazole
CID 82489418
2-(3-bromo-4-methoxyphenyl)-N,5,6-trimethylpyrimidin-4-amine
CID 55045736
2-(3-bromo-4-methoxyphenyl)-1H-indole
CID 82050099
4-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazole
CID 141185580
4,5-bis(4-methoxy-3-methylphenyl)-1,3-dihydroimidazole-2-thione
CID 23464758
2-(3-bromo-4-methoxyphenyl)-5,6-dimethoxy-1H-benzimidazole
CID 110534918
4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 116821473
3-(3-bromo-4-methoxyphenyl)pyrazin-2-amine
CID 112559163

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole (CID 141073920) is 2-(3-bromo-4-methoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole is COc1ccc(-c2[nH]c(-c3cc(OC)c(OC)c(OC)c3)c(C)c2C)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole?
The InChIKey is AQVYGBSLLDANSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO4/c1-12-13(2)21(15-10-18(26-4)22(28-6)19(11-15)27-5)24-20(12)14-7-8-17(25-3)16(23)9-14/h7-11,24H,1-6H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole?
2-(3-bromo-4-methoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole has a molecular weight of 446.34 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole is sourced from PubChem (CID 141073920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).