1-benzyl-5-methylindole-2,3-dione

C16H13NO2 — CID 2200620

IUPAC1-benzyl-5-methylindole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C16H13NO2/c1-11-7-8-14-13(9-11)15(18)16(19)17(14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyVYYHRKXFEWQHDT-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.72
Rot. Bonds2

About 1-benzyl-5-methylindole-2,3-dione

1-benzyl-5-methylindole-2,3-dione (PubChem CID 2200620) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-benzyl-5-methylindole-2,3-dione.

Molecular Properties

Compound Name1-benzyl-5-methylindole-2,3-dione
PubChem CID2200620
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name1-benzyl-5-methylindole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C16H13NO2/c1-11-7-8-14-13(9-11)15(18)16(19)17(14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyVYYHRKXFEWQHDT-UHFFFAOYSA-N
XLogP2.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.72
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 1-benzyl-5-methylindole-2,3-dione?
The IUPAC name of 1-benzyl-5-methylindole-2,3-dione (CID 2200620) is 1-benzyl-5-methylindole-2,3-dione.
What is the SMILES notation for 1-benzyl-5-methylindole-2,3-dione?
The canonical SMILES for 1-benzyl-5-methylindole-2,3-dione is Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-methylindole-2,3-dione?
The InChIKey is VYYHRKXFEWQHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-11-7-8-14-13(9-11)15(18)16(19)17(14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 1-benzyl-5-methylindole-2,3-dione?
1-benzyl-5-methylindole-2,3-dione has a molecular weight of 251.29 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methylindole-2,3-dione is sourced from PubChem (CID 2200620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).