methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate

C21H20BrNO2 — CID 102498013

IUPACmethyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)c(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C21H20BrNO2/c1-14-19(17-9-11-18(22)12-10-17)20(21(24)25-3)15(2)23(14)13-16-7-5-4-6-8-16/h4-12H,13H2,1-3H3
InChIKeyYKFRGWRYRXZVTN-UHFFFAOYSA-N
MW398.30 g/mol
LogP5.37
Rot. Bonds4

About methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate

methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 102498013) has the molecular formula C21H20BrNO2 and a molecular weight of 398.30 g/mol. Its IUPAC name is methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID102498013
Molecular FormulaC21H20BrNO2
Molecular Weight398.30 g/mol
Exact Mass397.07
IUPAC Namemethyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)c(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C21H20BrNO2/c1-14-19(17-9-11-18(22)12-10-17)20(21(24)25-3)15(2)23(14)13-16-7-5-4-6-8-16/h4-12H,13H2,1-3H3
InChIKeyYKFRGWRYRXZVTN-UHFFFAOYSA-N
XLogP5.37
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.30
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide
CID 3458607
methyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 23030356
methyl 2-(4-bromophenyl)-3-methylindolizine-1-carboxylate
CID 102142816
methyl 3-[3-(4-bromophenyl)-4-carbamoyl-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
CID 3711390
1-benzyl-4-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 4669918
diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 67238833
methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate
CID 3740968
methyl 1-benzyl-5-fluoro-3,4-diphenylpyrrole-2-carboxylate
CID 175003273
dimethyl 4-(4-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232500
dimethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate
CID 45051095
dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
CID 11818528
dimethyl 1-benzyl-2-methyl-5-(2-methyl-1-phenylprop-2-enyl)pyrrole-3,4-dicarboxylate
CID 102154790

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 102498013) is methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate is COC(=O)c1c(-c2ccc(Br)cc2)c(C)n(Cc2ccccc2)c1C.
What is the InChIKey of methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is YKFRGWRYRXZVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO2/c1-14-19(17-9-11-18(22)12-10-17)20(21(24)25-3)15(2)23(14)13-16-7-5-4-6-8-16/h4-12H,13H2,1-3H3.
What are the key properties of methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate?
methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 398.30 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 102498013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).