3-bromo-4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid

C15H16BrNO4 — CID 80649238

IUPAC3-bromo-4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid
SMILESCCCOc1ccc2[nH]cc(C(=O)C(Br)CC(=O)O)c2c1
InChIInChI=1S/C15H16BrNO4/c1-2-5-21-9-3-4-13-10(6-9)11(8-17-13)15(20)12(16)7-14(18)19/h3-4,6,8,12,17H,2,5,7H2,1H3,(H,18,19)
InChIKeyBJVMEYJYBYBKGS-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.38
Rot. Bonds7

About 3-bromo-4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid

3-bromo-4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid (PubChem CID 80649238) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is 3-bromo-4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-bromo-4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid
PubChem CID80649238
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name3-bromo-4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid
SMILESCCCOc1ccc2[nH]cc(C(=O)C(Br)CC(=O)O)c2c1
InChIInChI=1S/C15H16BrNO4/c1-2-5-21-9-3-4-13-10(6-9)11(8-17-13)15(20)12(16)7-14(18)19/h3-4,6,8,12,17H,2,5,7H2,1H3,(H,18,19)
InChIKeyBJVMEYJYBYBKGS-UHFFFAOYSA-N
XLogP3.38
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid
CID 80643674
3-bromo-4-oxo-4-(4-propoxy-1H-indol-3-yl)butanoic acid
CID 83164418
3,3-dimethyl-1-(5-propoxy-1H-indol-3-yl)butan-1-one
CID 80642952
1-(5-ethoxy-1H-indol-3-yl)-2-methylpentan-1-one
CID 80642881
cyclohexyl-(5-propoxy-1H-indol-3-yl)methanone
CID 80649092
furan-3-yl-(5-propoxy-1H-indol-3-yl)methanone
CID 80643315
3-bromo-4-(6-bromo-1H-indol-3-yl)-4-oxobutanoic acid
CID 79786908
3-bromo-6-propoxy-1H-quinolin-4-one
CID 114759446
3-(5-ethoxy-1H-indol-3-yl)butanoic acid
CID 82277509
2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate
CID 158449887
oxolan-2-yl-(5-propoxy-1H-indol-3-yl)methanone
CID 80643741
2-(5-propoxy-1H-indol-3-yl)acetaldehyde
CID 144631653

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid?
The IUPAC name of 3-bromo-4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid (CID 80649238) is 3-bromo-4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 3-bromo-4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid?
The canonical SMILES for 3-bromo-4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid is CCCOc1ccc2[nH]cc(C(=O)C(Br)CC(=O)O)c2c1.
What is the InChIKey of 3-bromo-4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid?
The InChIKey is BJVMEYJYBYBKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-2-5-21-9-3-4-13-10(6-9)11(8-17-13)15(20)12(16)7-14(18)19/h3-4,6,8,12,17H,2,5,7H2,1H3,(H,18,19).
What are the key properties of 3-bromo-4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid?
3-bromo-4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid has a molecular weight of 354.20 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 80649238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).