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

C25H28N2O4 — CID 3730856

IUPACmethyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
SMILESCOC(=O)CCc1c(-c2ccc(OC)cc2)c(C(N)=O)c(C)n1CCc1ccccc1
InChIInChI=1S/C25H28N2O4/c1-17-23(25(26)29)24(19-9-11-20(30-2)12-10-19)21(13-14-22(28)31-3)27(17)16-15-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H2,26,29)
InChIKeyHSHYYJMTWZPHAZ-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.92
Rot. Bonds9

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

methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate (PubChem CID 3730856) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
PubChem CID3730856
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Namemethyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
SMILESCOC(=O)CCc1c(-c2ccc(OC)cc2)c(C(N)=O)c(C)n1CCc1ccccc1
InChIInChI=1S/C25H28N2O4/c1-17-23(25(26)29)24(19-9-11-20(30-2)12-10-19)21(13-14-22(28)31-3)27(17)16-15-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H2,26,29)
InChIKeyHSHYYJMTWZPHAZ-UHFFFAOYSA-N
XLogP3.92
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate with MolForge

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Related Compounds

methyl 3-[3-(4-bromophenyl)-4-carbamoyl-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
CID 3711390
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-phenyl-5-propylpyrrole-3-carboxamide
CID 3700219
methyl 3-[4-carbamoyl-5-methyl-1-(2-phenylethyl)-3-[3-(trifluoromethoxy)phenyl]pyrrol-2-yl]propanoate
CID 3711389
methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate
CID 3741633
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
1,5-dibutyl-4-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 3748137
2-methyl-5-pentyl-4-phenyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3815467
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-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-methyl-4-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3849207
methyl 3-[4-carbamoyl-5-methyl-3-(3-phenoxyphenyl)-1-(2-thiophen-2-ylethyl)pyrrol-2-yl]propanoate
CID 3574299

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate?
The IUPAC name of methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate (CID 3730856) is methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate?
The canonical SMILES for methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate is COC(=O)CCc1c(-c2ccc(OC)cc2)c(C(N)=O)c(C)n1CCc1ccccc1.
What is the InChIKey of methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate?
The InChIKey is HSHYYJMTWZPHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-17-23(25(26)29)24(19-9-11-20(30-2)12-10-19)21(13-14-22(28)31-3)27(17)16-15-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H2,26,29).
What are the key properties of methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate?
methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate has a molecular weight of 420.51 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate is sourced from PubChem (CID 3730856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).