7-bromo-5-methyl-1-(2-methylpropyl)indole-2,3-dione

C13H14BrNO2 — CID 18802595

IUPAC7-bromo-5-methyl-1-(2-methylpropyl)indole-2,3-dione
SMILESCc1cc(Br)c2c(c1)C(=O)C(=O)N2CC(C)C
InChIInChI=1S/C13H14BrNO2/c1-7(2)6-15-11-9(12(16)13(15)17)4-8(3)5-10(11)14/h4-5,7H,6H2,1-3H3
InChIKeyMBMBYWTXJQEDKA-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.94
Rot. Bonds2

About 7-bromo-5-methyl-1-(2-methylpropyl)indole-2,3-dione

7-bromo-5-methyl-1-(2-methylpropyl)indole-2,3-dione (PubChem CID 18802595) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 7-bromo-5-methyl-1-(2-methylpropyl)indole-2,3-dione.

Molecular Properties

Compound Name7-bromo-5-methyl-1-(2-methylpropyl)indole-2,3-dione
PubChem CID18802595
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name7-bromo-5-methyl-1-(2-methylpropyl)indole-2,3-dione
SMILESCc1cc(Br)c2c(c1)C(=O)C(=O)N2CC(C)C
InChIInChI=1S/C13H14BrNO2/c1-7(2)6-15-11-9(12(16)13(15)17)4-8(3)5-10(11)14/h4-5,7H,6H2,1-3H3
InChIKeyMBMBYWTXJQEDKA-UHFFFAOYSA-N
XLogP2.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.94
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 7-bromo-5-methyl-1-(2-methylpropyl)indole-2,3-dione?
The IUPAC name of 7-bromo-5-methyl-1-(2-methylpropyl)indole-2,3-dione (CID 18802595) is 7-bromo-5-methyl-1-(2-methylpropyl)indole-2,3-dione.
What is the SMILES notation for 7-bromo-5-methyl-1-(2-methylpropyl)indole-2,3-dione?
The canonical SMILES for 7-bromo-5-methyl-1-(2-methylpropyl)indole-2,3-dione is Cc1cc(Br)c2c(c1)C(=O)C(=O)N2CC(C)C.
What is the InChIKey of 7-bromo-5-methyl-1-(2-methylpropyl)indole-2,3-dione?
The InChIKey is MBMBYWTXJQEDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-7(2)6-15-11-9(12(16)13(15)17)4-8(3)5-10(11)14/h4-5,7H,6H2,1-3H3.
What are the key properties of 7-bromo-5-methyl-1-(2-methylpropyl)indole-2,3-dione?
7-bromo-5-methyl-1-(2-methylpropyl)indole-2,3-dione has a molecular weight of 296.16 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-methyl-1-(2-methylpropyl)indole-2,3-dione is sourced from PubChem (CID 18802595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).