2-(2,5-dimethylphenyl)-5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]isoindole-1,3-dione

C28H29N3O3 — CID 112797566

IUPAC2-(2,5-dimethylphenyl)-5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]isoindole-1,3-dione
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCCCCC4c4cccn4C)cc3C2=O)c1
InChIInChI=1S/C28H29N3O3/c1-18-10-11-19(2)25(16-18)31-27(33)21-13-12-20(17-22(21)28(31)34)26(32)30-15-6-4-5-8-24(30)23-9-7-14-29(23)3/h7,9-14,16-17,24H,4-6,8,15H2,1-3H3
InChIKeyMMDJAAVBYZCFTL-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.20
Rot. Bonds3

About 2-(2,5-dimethylphenyl)-5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]isoindole-1,3-dione

2-(2,5-dimethylphenyl)-5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]isoindole-1,3-dione (PubChem CID 112797566) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]isoindole-1,3-dione
PubChem CID112797566
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name2-(2,5-dimethylphenyl)-5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]isoindole-1,3-dione
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCCCCC4c4cccn4C)cc3C2=O)c1
InChIInChI=1S/C28H29N3O3/c1-18-10-11-19(2)25(16-18)31-27(33)21-13-12-20(17-22(21)28(31)34)26(32)30-15-6-4-5-8-24(30)23-9-7-14-29(23)3/h7,9-14,16-17,24H,4-6,8,15H2,1-3H3
InChIKeyMMDJAAVBYZCFTL-UHFFFAOYSA-N
XLogP5.20
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,5-dimethylphenyl)-5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]isoindole-1,3-dione with MolForge

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Related Compounds

5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(2,5-dimethylphenyl)isoindole-1,3-dione
CID 9489445
[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 24685143
cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24685164
2-(4-methylphenyl)-5-[(2S)-2-methylpiperidine-1-carbonyl]isoindole-1,3-dione
CID 19132996
(2,6-dimethylquinolin-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 24685120
5-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 140839777
[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone
CID 51727015
(5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 51726529
N-[[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]methyl]acetamide
CID 24685063
5-(3-anilinopyrrolidine-1-carbonyl)-2-(2,5-dimethylphenyl)isoindole-1,3-dione
CID 56504325
1-[1-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-3-phenylurea
CID 166193661

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,5-dimethylphenyl)-5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]isoindole-1,3-dione (CID 112797566) is 2-(2,5-dimethylphenyl)-5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,5-dimethylphenyl)-5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]isoindole-1,3-dione is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCCCCC4c4cccn4C)cc3C2=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]isoindole-1,3-dione?
The InChIKey is MMDJAAVBYZCFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-18-10-11-19(2)25(16-18)31-27(33)21-13-12-20(17-22(21)28(31)34)26(32)30-15-6-4-5-8-24(30)23-9-7-14-29(23)3/h7,9-14,16-17,24H,4-6,8,15H2,1-3H3.
What are the key properties of 2-(2,5-dimethylphenyl)-5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]isoindole-1,3-dione?
2-(2,5-dimethylphenyl)-5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]isoindole-1,3-dione has a molecular weight of 455.56 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 112797566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).