3-bromo-4-(6-bromo-1H-indol-3-yl)-4-oxobutanoic acid

C12H9Br2NO3 — CID 79786908

IUPAC3-bromo-4-(6-bromo-1H-indol-3-yl)-4-oxobutanoic acid
SMILESO=C(O)CC(Br)C(=O)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C12H9Br2NO3/c13-6-1-2-7-8(5-15-10(7)3-6)12(18)9(14)4-11(16)17/h1-3,5,9,15H,4H2,(H,16,17)
InChIKeyLJFDNYUHXVFSPH-UHFFFAOYSA-N
MW375.02 g/mol
LogP3.35
Rot. Bonds4

About 3-bromo-4-(6-bromo-1H-indol-3-yl)-4-oxobutanoic acid

3-bromo-4-(6-bromo-1H-indol-3-yl)-4-oxobutanoic acid (PubChem CID 79786908) has the molecular formula C12H9Br2NO3 and a molecular weight of 375.02 g/mol. Its IUPAC name is 3-bromo-4-(6-bromo-1H-indol-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-bromo-4-(6-bromo-1H-indol-3-yl)-4-oxobutanoic acid
PubChem CID79786908
Molecular FormulaC12H9Br2NO3
Molecular Weight375.02 g/mol
Exact Mass372.89
IUPAC Name3-bromo-4-(6-bromo-1H-indol-3-yl)-4-oxobutanoic acid
SMILESO=C(O)CC(Br)C(=O)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C12H9Br2NO3/c13-6-1-2-7-8(5-15-10(7)3-6)12(18)9(14)4-11(16)17/h1-3,5,9,15H,4H2,(H,16,17)
InChIKeyLJFDNYUHXVFSPH-UHFFFAOYSA-N
XLogP3.35
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.02
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dibromo-1-(6-bromo-1H-indol-3-yl)ethanone
CID 135045023
1-(6-bromo-1H-indol-3-yl)-2-(methylamino)butan-1-one
CID 162765726
4-amino-3-(6-bromo-1H-indol-3-yl)butanoic acid
CID 165476099
3-bromo-4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid
CID 80649238
(6-bromo-1H-indol-3-yl)-(2-bromophenyl)methanone
CID 55194674
1-(6-bromo-1H-indol-3-yl)-2-cyclobutylethanone
CID 103162463
(5-bromo-2-chlorophenyl)-(6-fluoro-1H-indol-3-yl)methanone
CID 43378890
3-(6-bromo-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170816022
3-bromo-4-oxo-4-(4-propan-2-yloxy-1H-indol-3-yl)butanoic acid
CID 83164421
(6-bromo-1H-indol-3-yl)-(3-chloro-2-methylphenyl)methanone
CID 107096167
(6-bromo-1H-indol-3-yl)-(3-chloro-2-fluorophenyl)methanone
CID 81265814
2-amino-1-(5-bromo-1H-indol-3-yl)butan-1-one
CID 162765729

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(6-bromo-1H-indol-3-yl)-4-oxobutanoic acid?
The IUPAC name of 3-bromo-4-(6-bromo-1H-indol-3-yl)-4-oxobutanoic acid (CID 79786908) is 3-bromo-4-(6-bromo-1H-indol-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for 3-bromo-4-(6-bromo-1H-indol-3-yl)-4-oxobutanoic acid?
The canonical SMILES for 3-bromo-4-(6-bromo-1H-indol-3-yl)-4-oxobutanoic acid is O=C(O)CC(Br)C(=O)c1c[nH]c2cc(Br)ccc12.
What is the InChIKey of 3-bromo-4-(6-bromo-1H-indol-3-yl)-4-oxobutanoic acid?
The InChIKey is LJFDNYUHXVFSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2NO3/c13-6-1-2-7-8(5-15-10(7)3-6)12(18)9(14)4-11(16)17/h1-3,5,9,15H,4H2,(H,16,17).
What are the key properties of 3-bromo-4-(6-bromo-1H-indol-3-yl)-4-oxobutanoic acid?
3-bromo-4-(6-bromo-1H-indol-3-yl)-4-oxobutanoic acid has a molecular weight of 375.02 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(6-bromo-1H-indol-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 79786908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).