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

C16H12BrNO2 — CID 3598956

IUPAC5-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione
SMILESCc1ccc(CN2C(=O)C(=O)c3cc(Br)ccc32)cc1
InChIInChI=1S/C16H12BrNO2/c1-10-2-4-11(5-3-10)9-18-14-7-6-12(17)8-13(14)15(19)16(18)20/h2-8H,9H2,1H3
InChIKeyDOMIMEKJJZUOOO-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.49
Rot. Bonds2

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

5-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione (PubChem CID 3598956) has the molecular formula C16H12BrNO2 and a molecular weight of 330.18 g/mol. Its IUPAC name is 5-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione
PubChem CID3598956
Molecular FormulaC16H12BrNO2
Molecular Weight330.18 g/mol
Exact Mass329.01
IUPAC Name5-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione
SMILESCc1ccc(CN2C(=O)C(=O)c3cc(Br)ccc32)cc1
InChIInChI=1S/C16H12BrNO2/c1-10-2-4-11(5-3-10)9-18-14-7-6-12(17)8-13(14)15(19)16(18)20/h2-8H,9H2,1H3
InChIKeyDOMIMEKJJZUOOO-UHFFFAOYSA-N
XLogP3.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.49
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-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione?
The IUPAC name of 5-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione (CID 3598956) is 5-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione.
What is the SMILES notation for 5-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione?
The canonical SMILES for 5-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione is Cc1ccc(CN2C(=O)C(=O)c3cc(Br)ccc32)cc1.
What is the InChIKey of 5-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione?
The InChIKey is DOMIMEKJJZUOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2/c1-10-2-4-11(5-3-10)9-18-14-7-6-12(17)8-13(14)15(19)16(18)20/h2-8H,9H2,1H3.
What are the key properties of 5-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione?
5-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione has a molecular weight of 330.18 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione is sourced from PubChem (CID 3598956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).