5,7-dibromo-1-[(4-methylphenyl)methyl]indole-2,3-dione

C16H11Br2NO2 — CID 4730318

IUPAC5,7-dibromo-1-[(4-methylphenyl)methyl]indole-2,3-dione
SMILESCc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1
InChIInChI=1S/C16H11Br2NO2/c1-9-2-4-10(5-3-9)8-19-14-12(15(20)16(19)21)6-11(17)7-13(14)18/h2-7H,8H2,1H3
InChIKeyROACAUYKHASZRM-UHFFFAOYSA-N
MW409.08 g/mol
LogP4.25
Rot. Bonds2

About 5,7-dibromo-1-[(4-methylphenyl)methyl]indole-2,3-dione

5,7-dibromo-1-[(4-methylphenyl)methyl]indole-2,3-dione (PubChem CID 4730318) has the molecular formula C16H11Br2NO2 and a molecular weight of 409.08 g/mol. Its IUPAC name is 5,7-dibromo-1-[(4-methylphenyl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name5,7-dibromo-1-[(4-methylphenyl)methyl]indole-2,3-dione
PubChem CID4730318
Molecular FormulaC16H11Br2NO2
Molecular Weight409.08 g/mol
Exact Mass406.92
IUPAC Name5,7-dibromo-1-[(4-methylphenyl)methyl]indole-2,3-dione
SMILESCc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1
InChIInChI=1S/C16H11Br2NO2/c1-9-2-4-10(5-3-9)8-19-14-12(15(20)16(19)21)6-11(17)7-13(14)18/h2-7H,8H2,1H3
InChIKeyROACAUYKHASZRM-UHFFFAOYSA-N
XLogP4.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.08
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-1-[(4-methylphenyl)methyl]indole-2,3-dione?
The IUPAC name of 5,7-dibromo-1-[(4-methylphenyl)methyl]indole-2,3-dione (CID 4730318) is 5,7-dibromo-1-[(4-methylphenyl)methyl]indole-2,3-dione.
What is the SMILES notation for 5,7-dibromo-1-[(4-methylphenyl)methyl]indole-2,3-dione?
The canonical SMILES for 5,7-dibromo-1-[(4-methylphenyl)methyl]indole-2,3-dione is Cc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1.
What is the InChIKey of 5,7-dibromo-1-[(4-methylphenyl)methyl]indole-2,3-dione?
The InChIKey is ROACAUYKHASZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2NO2/c1-9-2-4-10(5-3-9)8-19-14-12(15(20)16(19)21)6-11(17)7-13(14)18/h2-7H,8H2,1H3.
What are the key properties of 5,7-dibromo-1-[(4-methylphenyl)methyl]indole-2,3-dione?
5,7-dibromo-1-[(4-methylphenyl)methyl]indole-2,3-dione has a molecular weight of 409.08 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-1-[(4-methylphenyl)methyl]indole-2,3-dione is sourced from PubChem (CID 4730318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).