ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-4-(2-fluorophenyl)-2-oxobutanoate

C20H17BrFNO3 — CID 53306848

IUPACethyl (4S)-4-(5-bromo-1H-indol-3-yl)-4-(2-fluorophenyl)-2-oxobutanoate
SMILESCCOC(=O)C(=O)C[C@H](c1ccccc1F)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C20H17BrFNO3/c1-2-26-20(25)19(24)10-14(13-5-3-4-6-17(13)22)16-11-23-18-8-7-12(21)9-15(16)18/h3-9,11,14,23H,2,10H2,1H3/t14-/m1/s1
InChIKeyGBXYYSOFHBFINT-CQSZACIVSA-N
MW418.26 g/mol
LogP4.72
Rot. Bonds6

About ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-4-(2-fluorophenyl)-2-oxobutanoate

ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-4-(2-fluorophenyl)-2-oxobutanoate (PubChem CID 53306848) has the molecular formula C20H17BrFNO3 and a molecular weight of 418.26 g/mol. Its IUPAC name is ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-4-(2-fluorophenyl)-2-oxobutanoate.

Molecular Properties

Compound Nameethyl (4S)-4-(5-bromo-1H-indol-3-yl)-4-(2-fluorophenyl)-2-oxobutanoate
PubChem CID53306848
Molecular FormulaC20H17BrFNO3
Molecular Weight418.26 g/mol
Exact Mass417.04
IUPAC Nameethyl (4S)-4-(5-bromo-1H-indol-3-yl)-4-(2-fluorophenyl)-2-oxobutanoate
SMILESCCOC(=O)C(=O)C[C@H](c1ccccc1F)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C20H17BrFNO3/c1-2-26-20(25)19(24)10-14(13-5-3-4-6-17(13)22)16-11-23-18-8-7-12(21)9-15(16)18/h3-9,11,14,23H,2,10H2,1H3/t14-/m1/s1
InChIKeyGBXYYSOFHBFINT-CQSZACIVSA-N
XLogP4.72
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.26
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[2-amino-2-(5-bromo-1H-indol-3-yl)ethyl]carbamic acid
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2-(5-bromo-1H-indol-3-yl)-2-hydroxyacetic acid
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(1R)-1-(5-bromo-1H-indol-3-yl)propan-1-amine
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ethyl 2-(6-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate
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ethyl 4-amino-2-(5-fluoro-1H-indol-3-yl)butanoate
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2-(2-fluorophenyl)-2-(1H-indol-3-yl)ethanamine
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5-bromo-3-butan-2-yl-1H-indole
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ethyl (2R)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
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(3R)-3-amino-3-(5-bromo-1H-indol-3-yl)propan-1-ol
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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-4-(2-fluorophenyl)-2-oxobutanoate?
The IUPAC name of ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-4-(2-fluorophenyl)-2-oxobutanoate (CID 53306848) is ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-4-(2-fluorophenyl)-2-oxobutanoate.
What is the SMILES notation for ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-4-(2-fluorophenyl)-2-oxobutanoate?
The canonical SMILES for ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-4-(2-fluorophenyl)-2-oxobutanoate is CCOC(=O)C(=O)C[C@H](c1ccccc1F)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-4-(2-fluorophenyl)-2-oxobutanoate?
The InChIKey is GBXYYSOFHBFINT-CQSZACIVSA-N. The full InChI is InChI=1S/C20H17BrFNO3/c1-2-26-20(25)19(24)10-14(13-5-3-4-6-17(13)22)16-11-23-18-8-7-12(21)9-15(16)18/h3-9,11,14,23H,2,10H2,1H3/t14-/m1/s1.
What are the key properties of ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-4-(2-fluorophenyl)-2-oxobutanoate?
ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-4-(2-fluorophenyl)-2-oxobutanoate has a molecular weight of 418.26 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-4-(2-fluorophenyl)-2-oxobutanoate is sourced from PubChem (CID 53306848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).