2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]isoindole-1,3-dione

C22H17N3O4 — CID 9143128

IUPAC2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]isoindole-1,3-dione
SMILESCc1cc(/C=N\N2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17N3O4/c1-13-9-15(11-23-25-21(26)17-5-3-4-6-18(17)22(25)27)14(2)24(13)16-7-8-19-20(10-16)29-12-28-19/h3-11H,12H2,1-2H3/b23-11-
InChIKeyBZDDJZKVBIMWEJ-KSEXSDGBSA-N
MW387.40 g/mol
LogP3.45
Rot. Bonds3

About 2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]isoindole-1,3-dione

2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]isoindole-1,3-dione (PubChem CID 9143128) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]isoindole-1,3-dione
PubChem CID9143128
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]isoindole-1,3-dione
SMILESCc1cc(/C=N\N2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17N3O4/c1-13-9-15(11-23-25-21(26)17-5-3-4-6-18(17)22(25)27)14(2)24(13)16-7-8-19-20(10-16)29-12-28-19/h3-11H,12H2,1-2H3/b23-11-
InChIKeyBZDDJZKVBIMWEJ-KSEXSDGBSA-N
XLogP3.45
TPSA73.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]isoindole-1,3-dione
CID 5349189
(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 817640
(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583518
(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 1347392
(3R)-N-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9143527
2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione
CID 759274
2-[(Z)-(2-methylphenyl)methylideneamino]isoindole-1,3-dione
CID 5394460
(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1301945
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide
CID 9340802
(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1076774
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide
CID 9341423
1-(1,3-benzodioxol-5-ylmethyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 75572482

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]isoindole-1,3-dione?
The IUPAC name of 2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]isoindole-1,3-dione (CID 9143128) is 2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]isoindole-1,3-dione.
What is the SMILES notation for 2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]isoindole-1,3-dione?
The canonical SMILES for 2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]isoindole-1,3-dione is Cc1cc(/C=N\N2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]isoindole-1,3-dione?
The InChIKey is BZDDJZKVBIMWEJ-KSEXSDGBSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-13-9-15(11-23-25-21(26)17-5-3-4-6-18(17)22(25)27)14(2)24(13)16-7-8-19-20(10-16)29-12-28-19/h3-11H,12H2,1-2H3/b23-11-.
What are the key properties of 2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]isoindole-1,3-dione?
2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]isoindole-1,3-dione has a molecular weight of 387.40 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]isoindole-1,3-dione is sourced from PubChem (CID 9143128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).