1-[(3-bromophenyl)methyl]-4,6-dimethylindole-2,3-dione

C17H14BrNO2 — CID 61354961

IUPAC1-[(3-bromophenyl)methyl]-4,6-dimethylindole-2,3-dione
SMILESCc1cc(C)c2c(c1)N(Cc1cccc(Br)c1)C(=O)C2=O
InChIInChI=1S/C17H14BrNO2/c1-10-6-11(2)15-14(7-10)19(17(21)16(15)20)9-12-4-3-5-13(18)8-12/h3-8H,9H2,1-2H3
InChIKeyURYKKCVEVPRYBT-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.80
Rot. Bonds2

About 1-[(3-bromophenyl)methyl]-4,6-dimethylindole-2,3-dione

1-[(3-bromophenyl)methyl]-4,6-dimethylindole-2,3-dione (PubChem CID 61354961) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4,6-dimethylindole-2,3-dione.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4,6-dimethylindole-2,3-dione
PubChem CID61354961
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name1-[(3-bromophenyl)methyl]-4,6-dimethylindole-2,3-dione
SMILESCc1cc(C)c2c(c1)N(Cc1cccc(Br)c1)C(=O)C2=O
InChIInChI=1S/C17H14BrNO2/c1-10-6-11(2)15-14(7-10)19(17(21)16(15)20)9-12-4-3-5-13(18)8-12/h3-8H,9H2,1-2H3
InChIKeyURYKKCVEVPRYBT-UHFFFAOYSA-N
XLogP3.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromophenyl)methyl]-4,6-difluoroindole-2,3-dione
CID 61358318
1-[(2-chlorophenyl)methyl]-4,6-dimethylindole-2,3-dione
CID 61354793
4,6-dimethyl-1-(thiophen-2-ylmethyl)indole-2,3-dione
CID 61354643
1-[(6-chloro-2-pyridinyl)methyl]-4,6-dimethylindole-2,3-dione
CID 79233343
1-[(3-bromophenyl)methyl]pyrrole-2,5-dione
CID 60976377
1-[(3-bromophenyl)methyl]-6-chloroindole-2,3-dione
CID 61355930
1-[(5-ethylthiophen-2-yl)methyl]-4,6-dimethylindole-2,3-dione
CID 61354644
1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 59017825
1-[(3-bromophenyl)methyl]benzo[cd]indol-2-one
CID 63459019
1-[(3-bromophenyl)methyl]imidazolidine-2,4,5-trione
CID 61410415
1-(2-hydroxypropyl)-4,6-dimethylindole-2,3-dione
CID 61355445
2-[(3-bromophenyl)methyl]-5,6-difluoroisoindole-1,3-dione
CID 60774167

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-4,6-dimethylindole-2,3-dione?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4,6-dimethylindole-2,3-dione (CID 61354961) is 1-[(3-bromophenyl)methyl]-4,6-dimethylindole-2,3-dione.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4,6-dimethylindole-2,3-dione?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4,6-dimethylindole-2,3-dione is Cc1cc(C)c2c(c1)N(Cc1cccc(Br)c1)C(=O)C2=O.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4,6-dimethylindole-2,3-dione?
The InChIKey is URYKKCVEVPRYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-10-6-11(2)15-14(7-10)19(17(21)16(15)20)9-12-4-3-5-13(18)8-12/h3-8H,9H2,1-2H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-4,6-dimethylindole-2,3-dione?
1-[(3-bromophenyl)methyl]-4,6-dimethylindole-2,3-dione has a molecular weight of 344.21 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-4,6-dimethylindole-2,3-dione is sourced from PubChem (CID 61354961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).