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

C23H22Cl2N2O3 — CID 3803967

IUPACmethyl 3-[4-carbamoyl-3-(2-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-methylpyrrol-2-yl]propanoate
SMILESCOC(=O)CCc1c(-c2ccccc2Cl)c(C(N)=O)c(C)n1Cc1cccc(Cl)c1
InChIInChI=1S/C23H22Cl2N2O3/c1-14-21(23(26)29)22(17-8-3-4-9-18(17)25)19(10-11-20(28)30-2)27(14)13-15-6-5-7-16(24)12-15/h3-9,12H,10-11,13H2,1-2H3,(H2,26,29)
InChIKeyKQLZDFRTGAMWDB-UHFFFAOYSA-N
MW445.35 g/mol
LogP5.02
Rot. Bonds7

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

methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-methylpyrrol-2-yl]propanoate (PubChem CID 3803967) has the molecular formula C23H22Cl2N2O3 and a molecular weight of 445.35 g/mol. Its IUPAC name is methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-methylpyrrol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-carbamoyl-3-(2-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-methylpyrrol-2-yl]propanoate
PubChem CID3803967
Molecular FormulaC23H22Cl2N2O3
Molecular Weight445.35 g/mol
Exact Mass444.10
IUPAC Namemethyl 3-[4-carbamoyl-3-(2-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-methylpyrrol-2-yl]propanoate
SMILESCOC(=O)CCc1c(-c2ccccc2Cl)c(C(N)=O)c(C)n1Cc1cccc(Cl)c1
InChIInChI=1S/C23H22Cl2N2O3/c1-14-21(23(26)29)22(17-8-3-4-9-18(17)25)19(10-11-20(28)30-2)27(14)13-15-6-5-7-16(24)12-15/h3-9,12H,10-11,13H2,1-2H3,(H2,26,29)
InChIKeyKQLZDFRTGAMWDB-UHFFFAOYSA-N
XLogP5.02
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate
CID 3591611
methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-thiophen-2-ylpyrrol-2-yl)propanoate
CID 5172537
methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-2-yl]propanoate
CID 3718926
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-[(3-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-2-methyl-5-propylpyrrole-3-carboxamide
CID 3702538
4-(4-bromophenyl)-5-butyl-1-[(3-chlorophenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 3287721
4-(2-chlorophenyl)-5-ethyl-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3373701
1-[(3-chlorophenyl)methyl]-2-methyl-5-pentyl-4-pyridin-3-ylpyrrole-3-carboxamide
CID 3415171
1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-quinolin-2-ylpyrrole-3-carboxamide
CID 3855914
6-chloro-1-[(3-chlorophenyl)methyl]-5-hydroxy-2-methylindole-3-carboxamide
CID 3790292

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-methylpyrrol-2-yl]propanoate?
The IUPAC name of methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-methylpyrrol-2-yl]propanoate (CID 3803967) is methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-methylpyrrol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-methylpyrrol-2-yl]propanoate?
The canonical SMILES for methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-methylpyrrol-2-yl]propanoate is COC(=O)CCc1c(-c2ccccc2Cl)c(C(N)=O)c(C)n1Cc1cccc(Cl)c1.
What is the InChIKey of methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-methylpyrrol-2-yl]propanoate?
The InChIKey is KQLZDFRTGAMWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O3/c1-14-21(23(26)29)22(17-8-3-4-9-18(17)25)19(10-11-20(28)30-2)27(14)13-15-6-5-7-16(24)12-15/h3-9,12H,10-11,13H2,1-2H3,(H2,26,29).
What are the key properties of methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-methylpyrrol-2-yl]propanoate?
methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-methylpyrrol-2-yl]propanoate has a molecular weight of 445.35 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-methylpyrrol-2-yl]propanoate is sourced from PubChem (CID 3803967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).