2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione

C23H20N2O4 — CID 4804971

IUPAC2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCOc1ccc(-n2c(C)cc(C(=O)CN3C(=O)c4ccccc4C3=O)c2C)cc1
InChIInChI=1S/C23H20N2O4/c1-14-12-20(15(2)25(14)16-8-10-17(29-3)11-9-16)21(26)13-24-22(27)18-6-4-5-7-19(18)23(24)28/h4-12H,13H2,1-3H3
InChIKeyMZMWOADTLNTSQN-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.58
Rot. Bonds5

About 2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione

2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 4804971) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID4804971
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCOc1ccc(-n2c(C)cc(C(=O)CN3C(=O)c4ccccc4C3=O)c2C)cc1
InChIInChI=1S/C23H20N2O4/c1-14-12-20(15(2)25(14)16-8-10-17(29-3)11-9-16)21(26)13-24-22(27)18-6-4-5-7-19(18)23(24)28/h4-12H,13H2,1-3H3
InChIKeyMZMWOADTLNTSQN-UHFFFAOYSA-N
XLogP3.58
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-Methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidyl)ethan-1-o ne
CID 704877
2-[2-(5-ethyl-2-methoxy-6-methylpyridin-3-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
CID 464274
N-(4-methoxyphenyl)-2-(3-propanoylindol-1-yl)acetamide
CID 955258
2-(3-Acetyl-indol-1-yl)-N-(4-methoxy-phenyl)-acetamide
CID 1088565
(4-Methoxyphenyl)-[2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]indol-3-yl]methanone
CID 15015392
N-(4-methoxyphenyl)-2-(1-methylindol-3-yl)-2-oxoacetamide
CID 44597967
1-Benzyl-3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
CID 2418647
3-[2-[1-(4-Methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2695547
N-(4-methoxyphenyl)-2-methyl-1,5-diphenylpyrrole-3-carboxamide
CID 2742316
3-[2-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2998577
N-(4-methoxyphenyl)-2-oxo-2-{1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indol-3-yl}acetamide
CID 3514052
ethyl 1-[2-(4-methoxy-N-methylanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 3580045

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione (CID 4804971) is 2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione is COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)c4ccccc4C3=O)c2C)cc1.
What is the InChIKey of 2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is MZMWOADTLNTSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-14-12-20(15(2)25(14)16-8-10-17(29-3)11-9-16)21(26)13-24-22(27)18-6-4-5-7-19(18)23(24)28/h4-12H,13H2,1-3H3.
What are the key properties of 2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione?
2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 388.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 4804971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).