5'-bromo-2-methylspiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione

C20H13BrN2O3 — CID 57393190

IUPAC5'-bromo-2-methylspiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione
SMILESCN1CC2=C(C(=O)c3ccccc3C2=O)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C20H13BrN2O3/c1-23-9-13-16(18(25)12-5-3-2-4-11(12)17(13)24)20(23)14-8-10(21)6-7-15(14)22-19(20)26/h2-8H,9H2,1H3,(H,22,26)
InChIKeyUIVZJSXLYKLVIK-UHFFFAOYSA-N
MW409.24 g/mol
LogP2.92
Rot. Bonds

About 5'-bromo-2-methylspiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione

5'-bromo-2-methylspiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione (PubChem CID 57393190) has the molecular formula C20H13BrN2O3 and a molecular weight of 409.24 g/mol. Its IUPAC name is 5'-bromo-2-methylspiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione.

Molecular Properties

Compound Name5'-bromo-2-methylspiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione
PubChem CID57393190
Molecular FormulaC20H13BrN2O3
Molecular Weight409.24 g/mol
Exact Mass408.01
IUPAC Name5'-bromo-2-methylspiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione
SMILESCN1CC2=C(C(=O)c3ccccc3C2=O)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C20H13BrN2O3/c1-23-9-13-16(18(25)12-5-3-2-4-11(12)17(13)24)20(23)14-8-10(21)6-7-15(14)22-19(20)26/h2-8H,9H2,1H3,(H,22,26)
InChIKeyUIVZJSXLYKLVIK-UHFFFAOYSA-N
XLogP2.92
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5'-bromo-2-methylspiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione?
The IUPAC name of 5'-bromo-2-methylspiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione (CID 57393190) is 5'-bromo-2-methylspiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione.
What is the SMILES notation for 5'-bromo-2-methylspiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione?
The canonical SMILES for 5'-bromo-2-methylspiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione is CN1CC2=C(C(=O)c3ccccc3C2=O)C12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of 5'-bromo-2-methylspiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione?
The InChIKey is UIVZJSXLYKLVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2O3/c1-23-9-13-16(18(25)12-5-3-2-4-11(12)17(13)24)20(23)14-8-10(21)6-7-15(14)22-19(20)26/h2-8H,9H2,1H3,(H,22,26).
What are the key properties of 5'-bromo-2-methylspiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione?
5'-bromo-2-methylspiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione has a molecular weight of 409.24 g/mol, XLogP of 2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-bromo-2-methylspiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione is sourced from PubChem (CID 57393190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).