methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate

C25H27ClN2O4 — CID 3591611

IUPACmethyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate
SMILESCOC(=O)CCc1c(-c2ccc(OC)c(C)c2)c(C(N)=O)c(C)n1Cc1cccc(Cl)c1
InChIInChI=1S/C25H27ClN2O4/c1-15-12-18(8-10-21(15)31-3)24-20(9-11-22(29)32-4)28(16(2)23(24)25(27)30)14-17-6-5-7-19(26)13-17/h5-8,10,12-13H,9,11,14H2,1-4H3,(H2,27,30)
InChIKeyOLSYTSHVMWBPJT-UHFFFAOYSA-N
MW454.95 g/mol
LogP4.69
Rot. Bonds8

About methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate

methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate (PubChem CID 3591611) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate
PubChem CID3591611
Molecular FormulaC25H27ClN2O4
Molecular Weight454.95 g/mol
Exact Mass454.17
IUPAC Namemethyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate
SMILESCOC(=O)CCc1c(-c2ccc(OC)c(C)c2)c(C(N)=O)c(C)n1Cc1cccc(Cl)c1
InChIInChI=1S/C25H27ClN2O4/c1-15-12-18(8-10-21(15)31-3)24-20(9-11-22(29)32-4)28(16(2)23(24)25(27)30)14-17-6-5-7-19(26)13-17/h5-8,10,12-13H,9,11,14H2,1-4H3,(H2,27,30)
InChIKeyOLSYTSHVMWBPJT-UHFFFAOYSA-N
XLogP4.69
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[1-benzyl-4-carbamoyl-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate
CID 3448433
methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-methylpyrrol-2-yl]propanoate
CID 3803967
methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrrol-2-yl]propanoate
CID 3529670
1-[(3-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-2-methyl-5-propylpyrrole-3-carboxamide
CID 3702538
methyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate
CID 5003330
4-(4-bromophenyl)-5-butyl-1-[(3-chlorophenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 3287721
methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-pyridin-3-ylpyrrol-2-yl)propanoate
CID 3766953
methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-thiophen-2-ylpyrrol-2-yl)propanoate
CID 5172537
1-[(3-chlorophenyl)methyl]-2-methyl-5-pentyl-4-pyridin-3-ylpyrrole-3-carboxamide
CID 3415171
methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
CID 3730856
5-butyl-4-(4-methoxy-3-methylphenyl)-2-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide
CID 3608133
methyl 3-[3-(4-bromophenyl)-4-carbamoyl-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
CID 3711390

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate?
The IUPAC name of methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate (CID 3591611) is methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate?
The canonical SMILES for methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate is COC(=O)CCc1c(-c2ccc(OC)c(C)c2)c(C(N)=O)c(C)n1Cc1cccc(Cl)c1.
What is the InChIKey of methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate?
The InChIKey is OLSYTSHVMWBPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4/c1-15-12-18(8-10-21(15)31-3)24-20(9-11-22(29)32-4)28(16(2)23(24)25(27)30)14-17-6-5-7-19(26)13-17/h5-8,10,12-13H,9,11,14H2,1-4H3,(H2,27,30).
What are the key properties of methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate?
methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate has a molecular weight of 454.95 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate is sourced from PubChem (CID 3591611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).