methyl 3-[3-(4-bromophenyl)-4-carbamoyl-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate

C24H25BrN2O3 — CID 3711390

IUPACmethyl 3-[3-(4-bromophenyl)-4-carbamoyl-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
SMILESCOC(=O)CCc1c(-c2ccc(Br)cc2)c(C(N)=O)c(C)n1CCc1ccccc1
InChIInChI=1S/C24H25BrN2O3/c1-16-22(24(26)29)23(18-8-10-19(25)11-9-18)20(12-13-21(28)30-2)27(16)15-14-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3,(H2,26,29)
InChIKeyAPECLYQZQWDMQJ-UHFFFAOYSA-N
MW469.38 g/mol
LogP4.67
Rot. Bonds8

About methyl 3-[3-(4-bromophenyl)-4-carbamoyl-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate

methyl 3-[3-(4-bromophenyl)-4-carbamoyl-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate (PubChem CID 3711390) has the molecular formula C24H25BrN2O3 and a molecular weight of 469.38 g/mol. Its IUPAC name is methyl 3-[3-(4-bromophenyl)-4-carbamoyl-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-bromophenyl)-4-carbamoyl-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
PubChem CID3711390
Molecular FormulaC24H25BrN2O3
Molecular Weight469.38 g/mol
Exact Mass468.10
IUPAC Namemethyl 3-[3-(4-bromophenyl)-4-carbamoyl-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
SMILESCOC(=O)CCc1c(-c2ccc(Br)cc2)c(C(N)=O)c(C)n1CCc1ccccc1
InChIInChI=1S/C24H25BrN2O3/c1-16-22(24(26)29)23(18-8-10-19(25)11-9-18)20(12-13-21(28)30-2)27(16)15-14-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3,(H2,26,29)
InChIKeyAPECLYQZQWDMQJ-UHFFFAOYSA-N
XLogP4.67
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
CID 3730856
methyl 3-[4-carbamoyl-5-methyl-1-(2-phenylethyl)-3-[3-(trifluoromethoxy)phenyl]pyrrol-2-yl]propanoate
CID 3711389
methyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate
CID 5003330
methyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate
CID 3853015
2-methyl-5-pentyl-4-phenyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3815467
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-phenyl-5-propylpyrrole-3-carboxamide
CID 3700219
methyl 3-[1-benzyl-4-carbamoyl-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate
CID 3448433
methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-pyridin-3-ylpyrrol-2-yl)propanoate
CID 3766953
1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentyl-4-phenylpyrrole-3-carboxamide
CID 3842962
methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-thiophen-2-ylpyrrol-2-yl)propanoate
CID 5172537
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-methyl-4-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3849207
methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 102498013

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-bromophenyl)-4-carbamoyl-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate?
The IUPAC name of methyl 3-[3-(4-bromophenyl)-4-carbamoyl-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate (CID 3711390) is methyl 3-[3-(4-bromophenyl)-4-carbamoyl-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[3-(4-bromophenyl)-4-carbamoyl-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate?
The canonical SMILES for methyl 3-[3-(4-bromophenyl)-4-carbamoyl-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate is COC(=O)CCc1c(-c2ccc(Br)cc2)c(C(N)=O)c(C)n1CCc1ccccc1.
What is the InChIKey of methyl 3-[3-(4-bromophenyl)-4-carbamoyl-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate?
The InChIKey is APECLYQZQWDMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O3/c1-16-22(24(26)29)23(18-8-10-19(25)11-9-18)20(12-13-21(28)30-2)27(16)15-14-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3,(H2,26,29).
What are the key properties of methyl 3-[3-(4-bromophenyl)-4-carbamoyl-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate?
methyl 3-[3-(4-bromophenyl)-4-carbamoyl-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate has a molecular weight of 469.38 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-bromophenyl)-4-carbamoyl-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate is sourced from PubChem (CID 3711390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).