5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione

C12H12BrNO3 — CID 61357129

IUPAC5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione
SMILESCOCCN1C(=O)C(=O)c2cc(Br)cc(C)c21
InChIInChI=1S/C12H12BrNO3/c1-7-5-8(13)6-9-10(7)14(3-4-17-2)12(16)11(9)15/h5-6H,3-4H2,1-2H3
InChIKeyMWGHXLTWNBXTCH-UHFFFAOYSA-N
MW298.14 g/mol
LogP1.93
Rot. Bonds3

About 5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione

5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione (PubChem CID 61357129) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione
PubChem CID61357129
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione
SMILESCOCCN1C(=O)C(=O)c2cc(Br)cc(C)c21
InChIInChI=1S/C12H12BrNO3/c1-7-5-8(13)6-9-10(7)14(3-4-17-2)12(16)11(9)15/h5-6H,3-4H2,1-2H3
InChIKeyMWGHXLTWNBXTCH-UHFFFAOYSA-N
XLogP1.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-[2-(3-methoxypropoxy)ethyl]-7-methylindole-2,3-dione
CID 103180458
5-bromo-1-butyl-7-methylindole-2,3-dione
CID 7574111
5-bromo-7-methyl-1-[2-(methylamino)ethyl]indole-2,3-dione
CID 61388457
1-(2-methoxyethyl)-7-methylindole-2,3-dione
CID 61146079
3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)propanoic acid
CID 61355011
5-bromo-1-[2-(tert-butylamino)ethyl]-7-methylindole-2,3-dione
CID 61388446
5-bromo-7-methyl-1-(2-oxopropyl)indole-2,3-dione
CID 62023105
7-bromo-1-(2-methoxyethyl)indole-2,3-dione
CID 60726633
3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)-N-ethylpropanamide
CID 62325713
4-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)butanehydrazide
CID 63582418
5-bromo-7-methyl-1-[(4-propoxyphenyl)methyl]indole-2,3-dione
CID 18807601
5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-7-methylindole-2,3-dione
CID 61357113

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione?
The IUPAC name of 5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione (CID 61357129) is 5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione.
What is the SMILES notation for 5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione?
The canonical SMILES for 5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione is COCCN1C(=O)C(=O)c2cc(Br)cc(C)c21.
What is the InChIKey of 5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione?
The InChIKey is MWGHXLTWNBXTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-7-5-8(13)6-9-10(7)14(3-4-17-2)12(16)11(9)15/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione?
5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione has a molecular weight of 298.14 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione is sourced from PubChem (CID 61357129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).