methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-2-yl]propanoate

C23H30ClN3O4 — CID 3718926

IUPACmethyl 3-[4-carbamoyl-3-(2-chlorophenyl)-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-2-yl]propanoate
SMILESCOC(=O)CCc1c(-c2ccccc2Cl)c(C(N)=O)c(C)n1CCCN1CCOCC1
InChIInChI=1S/C23H30ClN3O4/c1-16-21(23(25)29)22(17-6-3-4-7-18(17)24)19(8-9-20(28)30-2)27(16)11-5-10-26-12-14-31-15-13-26/h3-4,6-7H,5,8-15H2,1-2H3,(H2,25,29)
InChIKeyPBOKWBXSRNYXPU-UHFFFAOYSA-N
MW447.96 g/mol
LogP3.04
Rot. Bonds9

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

methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-2-yl]propanoate (PubChem CID 3718926) has the molecular formula C23H30ClN3O4 and a molecular weight of 447.96 g/mol. Its IUPAC name is methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-carbamoyl-3-(2-chlorophenyl)-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-2-yl]propanoate
PubChem CID3718926
Molecular FormulaC23H30ClN3O4
Molecular Weight447.96 g/mol
Exact Mass447.19
IUPAC Namemethyl 3-[4-carbamoyl-3-(2-chlorophenyl)-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-2-yl]propanoate
SMILESCOC(=O)CCc1c(-c2ccccc2Cl)c(C(N)=O)c(C)n1CCCN1CCOCC1
InChIInChI=1S/C23H30ClN3O4/c1-16-21(23(25)29)22(17-6-3-4-7-18(17)24)19(8-9-20(28)30-2)27(16)11-5-10-26-12-14-31-15-13-26/h3-4,6-7H,5,8-15H2,1-2H3,(H2,25,29)
InChIKeyPBOKWBXSRNYXPU-UHFFFAOYSA-N
XLogP3.04
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-butyl-2-methyl-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-3-carboxamide
CID 3861344
methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-methylpyrrol-2-yl]propanoate
CID 3803967
methyl 4-[2-butyl-4-carbamoyl-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]benzoate
CID 3854944
4-(2-chlorophenyl)-1-(3-hydroxypropyl)-2-methyl-5-pentylpyrrole-3-carboxamide
CID 3857314
4-(3-hydroxyphenyl)-2-methyl-1-(3-morpholin-4-ylpropyl)-5-pentylpyrrole-3-carboxamide
CID 3480119
4-(3-fluorophenyl)-2-methyl-1-(3-morpholin-4-ylpropyl)-5-propylpyrrole-3-carboxamide
CID 3746110
5-ethyl-4-(3-hydroxyphenyl)-2-methyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide
CID 3608616
4-(2-chlorophenyl)-5-ethyl-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3373701
4-[4-(dimethylamino)phenyl]-2-methyl-1-(3-morpholin-4-ylpropyl)-5-pentylpyrrole-3-carboxamide
CID 3666934
5-ethyl-2-methyl-1-(3-morpholin-4-ylpropyl)-4-pyridin-3-ylpyrrole-3-carboxamide
CID 3836326
5-butyl-2-methyl-1-(3-morpholin-4-ylpropyl)-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 4585564
4-(2-chlorophenyl)-5-ethyl-1-[2-(4-hydroxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3864438

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-2-yl]propanoate?
The IUPAC name of methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-2-yl]propanoate (CID 3718926) is methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-2-yl]propanoate?
The canonical SMILES for methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-2-yl]propanoate is COC(=O)CCc1c(-c2ccccc2Cl)c(C(N)=O)c(C)n1CCCN1CCOCC1.
What is the InChIKey of methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-2-yl]propanoate?
The InChIKey is PBOKWBXSRNYXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O4/c1-16-21(23(25)29)22(17-6-3-4-7-18(17)24)19(8-9-20(28)30-2)27(16)11-5-10-26-12-14-31-15-13-26/h3-4,6-7H,5,8-15H2,1-2H3,(H2,25,29).
What are the key properties of methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-2-yl]propanoate?
methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-2-yl]propanoate has a molecular weight of 447.96 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-2-yl]propanoate is sourced from PubChem (CID 3718926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).