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

C15H16BrNO4 — CID 83164418

IUPAC3-bromo-4-oxo-4-(4-propoxy-1H-indol-3-yl)butanoic acid
SMILESCCCOc1cccc2[nH]cc(C(=O)C(Br)CC(=O)O)c12
InChIInChI=1S/C15H16BrNO4/c1-2-6-21-12-5-3-4-11-14(12)9(8-17-11)15(20)10(16)7-13(18)19/h3-5,8,10,17H,2,6-7H2,1H3,(H,18,19)
InChIKeyLRZHQKQKFPJFRN-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.38
Rot. Bonds7

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

3-bromo-4-oxo-4-(4-propoxy-1H-indol-3-yl)butanoic acid (PubChem CID 83164418) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is 3-bromo-4-oxo-4-(4-propoxy-1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-bromo-4-oxo-4-(4-propoxy-1H-indol-3-yl)butanoic acid
PubChem CID83164418
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name3-bromo-4-oxo-4-(4-propoxy-1H-indol-3-yl)butanoic acid
SMILESCCCOc1cccc2[nH]cc(C(=O)C(Br)CC(=O)O)c12
InChIInChI=1S/C15H16BrNO4/c1-2-6-21-12-5-3-4-11-14(12)9(8-17-11)15(20)10(16)7-13(18)19/h3-5,8,10,17H,2,6-7H2,1H3,(H,18,19)
InChIKeyLRZHQKQKFPJFRN-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

3-bromo-4-oxo-4-(4-propan-2-yloxy-1H-indol-3-yl)butanoic acid
CID 83164421
3-bromo-4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid
CID 80649238
2-methylsulfonyl-1-(4-propoxy-1H-indol-3-yl)ethanone
CID 83162483
2-chloro-1-(4-ethoxy-1H-indol-3-yl)propan-1-one
CID 83162396
6-bicyclo[3.1.0]hexanyl-(4-propoxy-1H-indol-3-yl)methanone
CID 83164068
furan-3-yl-(4-propoxy-1H-indol-3-yl)methanone
CID 83163488
(3-methyloxolan-2-yl)-(4-propoxy-1H-indol-3-yl)methanone
CID 83164226
1-(4-ethoxy-1H-indol-3-yl)-3-methylbutan-1-one
CID 83162797
2-chloro-1-(4-ethoxy-1H-indol-3-yl)ethanone
CID 83162554
3-phenyl-4-propoxy-1H-indole
CID 90764828
3-bromo-4-(3-bromo-4-propoxyphenyl)-4-oxobutanoic acid
CID 113438044
2-(4-ethoxy-1H-indol-3-yl)acetic acid
CID 45094545

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-oxo-4-(4-propoxy-1H-indol-3-yl)butanoic acid?
The IUPAC name of 3-bromo-4-oxo-4-(4-propoxy-1H-indol-3-yl)butanoic acid (CID 83164418) is 3-bromo-4-oxo-4-(4-propoxy-1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 3-bromo-4-oxo-4-(4-propoxy-1H-indol-3-yl)butanoic acid?
The canonical SMILES for 3-bromo-4-oxo-4-(4-propoxy-1H-indol-3-yl)butanoic acid is CCCOc1cccc2[nH]cc(C(=O)C(Br)CC(=O)O)c12.
What is the InChIKey of 3-bromo-4-oxo-4-(4-propoxy-1H-indol-3-yl)butanoic acid?
The InChIKey is LRZHQKQKFPJFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-2-6-21-12-5-3-4-11-14(12)9(8-17-11)15(20)10(16)7-13(18)19/h3-5,8,10,17H,2,6-7H2,1H3,(H,18,19).
What are the key properties of 3-bromo-4-oxo-4-(4-propoxy-1H-indol-3-yl)butanoic acid?
3-bromo-4-oxo-4-(4-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-(4-propoxy-1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 83164418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).