2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione

C19H18N2O3 — CID 2998010

IUPAC2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESC=CCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C19H18N2O3/c1-4-9-20-12(2)10-16(13(20)3)17(22)11-21-18(23)14-7-5-6-8-15(14)19(21)24/h4-8,10H,1,9,11H2,2-3H3
InChIKeyCPQXWBRAMROFKM-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.77
Rot. Bonds5

About 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione

2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione (PubChem CID 2998010) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione
PubChem CID2998010
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESC=CCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C19H18N2O3/c1-4-9-20-12(2)10-16(13(20)3)17(22)11-21-18(23)14-7-5-6-8-15(14)19(21)24/h4-8,10H,1,9,11H2,2-3H3
InChIKeyCPQXWBRAMROFKM-UHFFFAOYSA-N
XLogP2.77
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl)-2-pyrrolidin-1-ylethanone
CID 675434
1-(2-(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
CID 7802604
Cym-5520
CID 25110470
1-[2-[2,5-Dimethyl-1-(phenylmethyl)-3-pyrrolyl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 2113511
1-benzyl-2-ethyl-4,5,6,7-tetrahydro-1H-indol-4-one
CID 11128828
2-(2-(Pyridin-2-yl)ethyl)-1H-isoindole-1,3(2H)-dione
CID 231380
N,N-dibutyl-2-(1-methyl-2-phenyl-1H-indol-3-yl)-2-oxoacetamide
CID 50994131
N,N-dihexyl-2-(1-methyl-2-phenyl-1H-indol-3-yl)-2-oxoacetamide
CID 50994132
3-[2-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2109652
3-[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4875718
1-(1,2-Dimethylindol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 7087183
6-(2-oxo-2-phenylethyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 852520

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione (CID 2998010) is 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione is C=CCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3C2=O)c1C.
What is the InChIKey of 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is CPQXWBRAMROFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-4-9-20-12(2)10-16(13(20)3)17(22)11-21-18(23)14-7-5-6-8-15(14)19(21)24/h4-8,10H,1,9,11H2,2-3H3.
What are the key properties of 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione?
2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 322.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 2998010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).