1(3H)-Isobenzofuranone, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)-

CAS 50292-95-0 · C₄₂H₅₂N₂O₂ · MW 616.9 g/mol

About 1(3H)-Isobenzofuranone, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)-

1(3H)-Isobenzofuranone, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)- is a chemical compound registered under number CAS 50292-95-0, with the molecular formula C₄₂H₅₂N₂O₂, and a molar mass of 616.9 g/mol.

The molecule contains 98 atoms connected by 103 chemical bonds. The full systematic IUPAC name of this compound is 3,3-bis(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, the partition coefficient logP = 12.2 (positive value, a lipophilic compound), polar surface area PSA = 36.2 Å², 0 donors and 2 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties

Molecular formula	C₄₂H₅₂N₂O₂
Molar mass	616.9 g/mol
IUPAC	3,3-bis(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one
SMILES	`CCCCCCCCN1C(=C(C2=CC=CC=C21)C3(C4=CC=CC=C4C(=O)O3)C5=C(N(C6=CC=CC=C65)CCCCCCCC)C)C`
InChIKey	`XOEUNIAGBKGZLU-UHFFFAOYSA-N`
logP (XLogP3)	12.2
PSA	36.2 Å²
HBD / HBA	0 / 2
PubChem CID	CID 162584 ↗

Scientific literature

Brak articles naukowych dla CAS 50292-95-0 w PubMed / OpenAlex / Semantic Scholar.

Synonyms

50292-95-0 · 1(3H)-Isobenzofuranone, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)- · EINECS 256-524-7 · 3,3-Bis(2-methyl-1-octyl-1H-indol-3-yl)phthalide · 3,3-Bis(N-octyl-2-methylindol-3-yl)phthalide · RefChem:408830 · DTXCID3040809 · 256-524-7 · 3,3-Bis(2-methyl-1-octyl-1H-indol-3-yl)isobenzofuran-1(3H)-one · Pergascript Red 16 · C42H52N2O2 · 3,3-bis(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one · MFCD09838640 · 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)-1(3H)-Isobenzofuranone · Pergascript Red I 6B

Data sources

📊 PubChem CID 162584 — NIH
🔬 NIST WebBook — spectroscopy
🌐 Wikidata
💊 ChEMBL — bioactivity

Related molecules

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📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1

PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

Methods and references

RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/162584
Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)

ENGRAVEDNORMAL

1(3H)-Isobenzofuranone, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)- (CAS 50292-95-0), C42H52N2O2 - 3D ball-and-stick molecular model, engraved element symbols (C H N O), MolGod STL preview

MG-STL-50292-95-0-ENGRAVED · 1,172,910 △ · 56 MB · SHA-256 e04075db34f73754

Download 3D model · ENGRAVED · C H N O

1(3H)-Isobenzofuranone, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)- (CAS 50292-95-0), C42H52N2O2 - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-50292-95-0-NORMAL · 42,400 △ · 2 MB · SHA-256 04513f75c132861c

Download 3D model

Model: 1(3H)-Isobenzofuranone, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)- · 50292-95-0
InChIKey: XOEUNIAGBKGZLU-UHFFFAOYSA-N
License: CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution: MolGod Scientific — 1(3H)-Isobenzofuranone, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)- (CAS 50292-95-0)
License & provenance record: 1(3H)-Isobenzofuranone, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)- (CAS 50292-95-0) →
MolGod molecule record: 1(3H)-Isobenzofuranone, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)- →
Source data: PubChem CID 162584 ↗
Model information: STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL): 04513f75c132861c875c1177a78f56246c7d4afffdfd76d5e5acdfe7bafd2a8a
MD5 (STL): 569b7a32218e28f3e1420666b282948f
Model identifier: MG-STL-50292-95-0
Transformation: MolGod Scientific ball-and-stick mesh
Changes: PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons: not published yet

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