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

C27H20N2O3 — CID 57398437

IUPAC1'-benzyl-2-methylspiro[1H-benzo[f]isoindole-3,3'-indole]-2',4,9-trione
SMILESCN1CC2=C(C(=O)c3ccccc3C2=O)C12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C27H20N2O3/c1-28-16-20-23(25(31)19-12-6-5-11-18(19)24(20)30)27(28)21-13-7-8-14-22(21)29(26(27)32)15-17-9-3-2-4-10-17/h2-14H,15-16H2,1H3
InChIKeyGDNJNIUFRZTATA-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.75
Rot. Bonds2

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

1'-benzyl-2-methylspiro[1H-benzo[f]isoindole-3,3'-indole]-2',4,9-trione (PubChem CID 57398437) has the molecular formula C27H20N2O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 1'-benzyl-2-methylspiro[1H-benzo[f]isoindole-3,3'-indole]-2',4,9-trione.

Molecular Properties

Compound Name1'-benzyl-2-methylspiro[1H-benzo[f]isoindole-3,3'-indole]-2',4,9-trione
PubChem CID57398437
Molecular FormulaC27H20N2O3
Molecular Weight420.47 g/mol
Exact Mass420.15
IUPAC Name1'-benzyl-2-methylspiro[1H-benzo[f]isoindole-3,3'-indole]-2',4,9-trione
SMILESCN1CC2=C(C(=O)c3ccccc3C2=O)C12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C27H20N2O3/c1-28-16-20-23(25(31)19-12-6-5-11-18(19)24(20)30)27(28)21-13-7-8-14-22(21)29(26(27)32)15-17-9-3-2-4-10-17/h2-14H,15-16H2,1H3
InChIKeyGDNJNIUFRZTATA-UHFFFAOYSA-N
XLogP3.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
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 1'-benzyl-2-methylspiro[1H-benzo[f]isoindole-3,3'-indole]-2',4,9-trione?
The IUPAC name of 1'-benzyl-2-methylspiro[1H-benzo[f]isoindole-3,3'-indole]-2',4,9-trione (CID 57398437) is 1'-benzyl-2-methylspiro[1H-benzo[f]isoindole-3,3'-indole]-2',4,9-trione.
What is the SMILES notation for 1'-benzyl-2-methylspiro[1H-benzo[f]isoindole-3,3'-indole]-2',4,9-trione?
The canonical SMILES for 1'-benzyl-2-methylspiro[1H-benzo[f]isoindole-3,3'-indole]-2',4,9-trione is CN1CC2=C(C(=O)c3ccccc3C2=O)C12C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of 1'-benzyl-2-methylspiro[1H-benzo[f]isoindole-3,3'-indole]-2',4,9-trione?
The InChIKey is GDNJNIUFRZTATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O3/c1-28-16-20-23(25(31)19-12-6-5-11-18(19)24(20)30)27(28)21-13-7-8-14-22(21)29(26(27)32)15-17-9-3-2-4-10-17/h2-14H,15-16H2,1H3.
What are the key properties of 1'-benzyl-2-methylspiro[1H-benzo[f]isoindole-3,3'-indole]-2',4,9-trione?
1'-benzyl-2-methylspiro[1H-benzo[f]isoindole-3,3'-indole]-2',4,9-trione has a molecular weight of 420.47 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-2-methylspiro[1H-benzo[f]isoindole-3,3'-indole]-2',4,9-trione is sourced from PubChem (CID 57398437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).