1-[(5-bromothiophen-2-yl)methyl]-5,7-dimethylindole-2,3-dione

C15H12BrNO2S — CID 61354745

IUPAC1-[(5-bromothiophen-2-yl)methyl]-5,7-dimethylindole-2,3-dione
SMILESCc1cc(C)c2c(c1)C(=O)C(=O)N2Cc1ccc(Br)s1
InChIInChI=1S/C15H12BrNO2S/c1-8-5-9(2)13-11(6-8)14(18)15(19)17(13)7-10-3-4-12(16)20-10/h3-6H,7H2,1-2H3
InChIKeyLCIUBOGXAFZSPI-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.86
Rot. Bonds2

About 1-[(5-bromothiophen-2-yl)methyl]-5,7-dimethylindole-2,3-dione

1-[(5-bromothiophen-2-yl)methyl]-5,7-dimethylindole-2,3-dione (PubChem CID 61354745) has the molecular formula C15H12BrNO2S and a molecular weight of 350.24 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-5,7-dimethylindole-2,3-dione.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-5,7-dimethylindole-2,3-dione
PubChem CID61354745
Molecular FormulaC15H12BrNO2S
Molecular Weight350.24 g/mol
Exact Mass348.98
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-5,7-dimethylindole-2,3-dione
SMILESCc1cc(C)c2c(c1)C(=O)C(=O)N2Cc1ccc(Br)s1
InChIInChI=1S/C15H12BrNO2S/c1-8-5-9(2)13-11(6-8)14(18)15(19)17(13)7-10-3-4-12(16)20-10/h3-6H,7H2,1-2H3
InChIKeyLCIUBOGXAFZSPI-UHFFFAOYSA-N
XLogP3.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(5-bromothiophen-2-yl)methyl]-5,7-dimethylindole-2,3-dione?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-5,7-dimethylindole-2,3-dione (CID 61354745) is 1-[(5-bromothiophen-2-yl)methyl]-5,7-dimethylindole-2,3-dione.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-5,7-dimethylindole-2,3-dione?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-5,7-dimethylindole-2,3-dione is Cc1cc(C)c2c(c1)C(=O)C(=O)N2Cc1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-5,7-dimethylindole-2,3-dione?
The InChIKey is LCIUBOGXAFZSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2S/c1-8-5-9(2)13-11(6-8)14(18)15(19)17(13)7-10-3-4-12(16)20-10/h3-6H,7H2,1-2H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-5,7-dimethylindole-2,3-dione?
1-[(5-bromothiophen-2-yl)methyl]-5,7-dimethylindole-2,3-dione has a molecular weight of 350.24 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-5,7-dimethylindole-2,3-dione is sourced from PubChem (CID 61354745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).