methyl 4-[3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,5-dimethylpyrrol-1-yl]butanoate

C21H22N2O5 — CID 7960058

IUPACmethyl 4-[3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,5-dimethylpyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C21H22N2O5/c1-13-11-17(14(2)22(13)10-6-9-19(25)28-3)18(24)12-23-20(26)15-7-4-5-8-16(15)21(23)27/h4-5,7-8,11H,6,9-10,12H2,1-3H3
InChIKeyRMYSHAZQQQUFEC-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.54
Rot. Bonds7

About methyl 4-[3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,5-dimethylpyrrol-1-yl]butanoate

methyl 4-[3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,5-dimethylpyrrol-1-yl]butanoate (PubChem CID 7960058) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl 4-[3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,5-dimethylpyrrol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,5-dimethylpyrrol-1-yl]butanoate
PubChem CID7960058
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namemethyl 4-[3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,5-dimethylpyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C21H22N2O5/c1-13-11-17(14(2)22(13)10-6-9-19(25)28-3)18(24)12-23-20(26)15-7-4-5-8-16(15)21(23)27/h4-5,7-8,11H,6,9-10,12H2,1-3H3
InChIKeyRMYSHAZQQQUFEC-UHFFFAOYSA-N
XLogP2.54
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2,5-dimethyl-3-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]pyrrol-1-yl]butanoate
CID 7757208
2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2998745
methyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate
CID 2094136
methyl 3-[3-[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7610723
[2-[1-(4-methoxy-4-oxobutyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953744
methyl 4-[3-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]butanoate
CID 7619581
methyl 4-[2,5-dimethyl-3-[2-(2-naphthalen-1-ylacetyl)oxyacetyl]pyrrol-1-yl]butanoate
CID 7782959
2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 4825783
methyl 3-[3-[2-(2-cyanophenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7560515
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804495
methyl 3-[2,5-dimethyl-3-(2-naphthalen-2-ylsulfanylacetyl)pyrrol-1-yl]propanoate
CID 7403146
methyl 4-[2,5-dimethyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]pyrrol-1-yl]butanoate
CID 8706849

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,5-dimethylpyrrol-1-yl]butanoate?
The IUPAC name of methyl 4-[3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,5-dimethylpyrrol-1-yl]butanoate (CID 7960058) is methyl 4-[3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,5-dimethylpyrrol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,5-dimethylpyrrol-1-yl]butanoate?
The canonical SMILES for methyl 4-[3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,5-dimethylpyrrol-1-yl]butanoate is COC(=O)CCCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3C2=O)c1C.
What is the InChIKey of methyl 4-[3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,5-dimethylpyrrol-1-yl]butanoate?
The InChIKey is RMYSHAZQQQUFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-13-11-17(14(2)22(13)10-6-9-19(25)28-3)18(24)12-23-20(26)15-7-4-5-8-16(15)21(23)27/h4-5,7-8,11H,6,9-10,12H2,1-3H3.
What are the key properties of methyl 4-[3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,5-dimethylpyrrol-1-yl]butanoate?
methyl 4-[3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,5-dimethylpyrrol-1-yl]butanoate has a molecular weight of 382.42 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,5-dimethylpyrrol-1-yl]butanoate is sourced from PubChem (CID 7960058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).